Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-[(Z)-2,3-Dimeth-oxy-benzyl-idene]-1,2,4-triazolo[3,2-b][1,3]thia-zol-6(5H)-one.

ABSTRACT: The title compound, C(13)H(11)N(3)O(3)S, was synthesized from 1H-1,2,4-triazole-5-thiol in a one pot reaction. The fused thia-zolo[3,2-b][1,2,4]triazole system is essentially coplanar with the benzene ring: they enclose an inter-planar angle of 1.37?(13)°. The olefinic double bond is in a Z conformation. In the crystal, C-H?N hydrogen bonds link the mol-ecules into double layers parallel to the ab plane.

SUBMITTER: Guo L

PROVIDER: S-EPMC3515241 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-[(Z)-2,3-Dimeth-oxy-benzyl-idene]-1,2,4-triazolo[3,2-b][1,3]thia-zol-6(5H)-one.

Guo Lu L Lin Gao-Tong GT Wang Jia J Ni Li L Ge Ren-Shan RS

Acta crystallographica. Section E, Structure reports online 20121020 Pt 11

The title compound, C(13)H(11)N(3)O(3)S, was synthesized from 1H-1,2,4-triazole-5-thiol in a one pot reaction. The fused thia-zolo[3,2-b][1,2,4]triazole system is essentially coplanar with the benzene ring: they enclose an inter-planar angle of 1.37 (13)°. The olefinic double bond is in a Z conformation. In the crystal, C-H⋯N hydrogen bonds link the mol-ecules into double layers parallel to the ab plane. ...[more]

PMID: 23284461

Similar Datasets

(5E)-5-(2,4-Dichloro-benzyl-idene)-2-(piperidin-1-yl)-1,3-thia-zol-4(5H)-one.

Project description:In the title compound, C(15)H(14)Cl(2)N(2)OS, the piperidine ring adopts a chair conformation. The dihedral angle between the thia-zolidine ring and the dichloro-benzene ring is 9.30 (4)°; this near coplanar conformation is stabilized by the formation of an intra-molecular C-H⋯S hydrogen bond, which generates an S(6) ring. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming [001] chains. Weak π-π inter-actions [centroid-centroid separation = 3.5460 (5) Å] consolidate the structure.

| S-EPMC3247615 | biostudies-literature

(Z)-3-(3,4-Dimeth-oxy-benzyl-idene)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C18H17NO3S, the seven-membered thia-zepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 5.9 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯S hydrogen bond, which generates an S(7) ring motif. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis. These are connected into the three-dimensional architecture by C-H⋯π inter-actions.

| S-EPMC3629613 | biostudies-literature

N-(2,3-Dihydro-1,3-thia-zol-2-yl-idene)-4-[(2-hydroxy-benzyl-idene)amino]benzene-sulfonamide.

Project description:The title compound, C(16)H(13)N(3)O(3)S(2), was prepared by reaction of salicylaldehyde and sulfathia-zole in methanol. The dihedral angle between the central benzene ring and the thia-zole ring is 85.2 (2)° and that between the two benzene rings is 17.9 (2)°. An intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are held together by inter-molecular N-H⋯N and C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.

| S-EPMC2969909 | biostudies-literature

(5E)-5-(4-Meth-oxy-benzyl-idene)-2-(piperidin-1-yl)-1,3-thia-zol-4(5H)-one.

Project description:In the title compound, C(16)H(18)N(2)O(2)S, the piperidine ring adopts a chair conformation. The central 4-thia-zolidinone ring makes dihedral angles of 12.01?(7) and 51.42?(9)°, respectively, with the benzene ring and the least-squares plane of the piperidine ring. An intra-molecular C-H?S hydrogen bond stabilizes the mol-ecular structure and generates an S(6) ring motif. In the crystal, mol-ecules are linked into a tape along the c axis by inter-molecular C-H?O hydrogen bonds.

| S-EPMC3212306 | biostudies-literature

Ethyl 2-(2-acetoxy-benzyl-idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title mol-ecule, C(25)H(22)N(2)O(5)S, the atoms of the thia-zolopyrimidine ring system, with the exception of the phenyl-bearing C atom [deviation = 0.177?(2)?Å], are essentially planar [r.m.s deviation = 0.100?(2) °] and the mean plane of these atoms forms dihedral angles of 89.86?(10) and 7.97?(8)° with the phenyl and benzene rings, respectively. In the crystal, co-operative C-H?O and C-H?? inter-actions lead to a supra-molecular chain along the a axis. These chains are connected via ?-? inter-actions [centroid-centroid = 3.7523?(13)?Å].

| S-EPMC2983806 | biostudies-literature

Ethyl 2-[(Z)-3-chloro-benzyl-idene]-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(23)H(19)ClN(2)O(3)S, the central pyrimidine ring is significantly puckered, assuming almost a screw boat conformation. In addition to the usual inter-molecular C-H⋯O hydrogen bonding, short intra-molecular C-H⋯S contacts and π-π stacking inter-actions [centroid-centroid distance = 3.762 (2) Å] contribute to the crystal packing.

| S-EPMC2961005 | biostudies-literature

Ethyl (2Z)-2-(3-methoxy-benzyl-idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(24)H(22)N(2)O(4)S, the central pyrimidine ring is significantly puckered, assuming a conformation inter-mediate between a boat and a screw boat. The nearly planar thia-zole ring (r.m.s. deviation = 0.0258 Å) is fused with the pyriamidine ring, making a dihedral angle of 9.83 (7)°. The carboxyl group is in an extended conformation with an anti-periplanar orientation with respect to the dihydropyrimidine ring. The benzene ring linked at the chiral C atom is perpendicular to the pyrimidine ring [dihedral angle = 85.21 (8)°] whereas the phenyl ring is nearly coplanar, making a dihedral angle of 13.20 (8)°. An intra-molecular C-H⋯S hydrogen bond is observed. The crystal packing is influenced by weak inter-molecular C-H⋯π inter-actions and π-π stacking between the thia-zole and phenyl rings [centroid-centroid distance = 3.9656 (10) Å], which stack the mol-ecules along the c axis.

| S-EPMC2983585 | biostudies-literature

(Z)-2-Amino-5-[2,4-dimeth-oxy-6-(4-methoxy-styr-yl)benzyl-idene]-1,3-thia-zol-4(5H)-one methanol solvate.

Project description:In the crystal structure of the title compound, C(21)H(20)N(2)O(4)S·CH(3)OH, mol-ecules are linked into chains by a series of inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds. The mol-ecular structure shows a double bond with Z geometry, connecting the thia-zolone and resveratrol units. The dihedral angle between the thiazolone ring and the nearest dimethoxy-benzene ring is 53.02?(7)°.

| S-EPMC3006841 | biostudies-other

N-(2,3-Dimeth-oxy-benzyl-idene)naphthalen-1-amine.

Project description:The title compound, C(19)H(17)NO(2), represents a trans isomer with respect to the C=N bond. The dihedral angle between the planes of the naphthyl ring system and the benzene ring is 71.70 (3)°. In the crystal, weak C-H⋯O hydrogen bonding is present.

| S-EPMC3051734 | biostudies-literature

(E)-4-Bromo-N-(2,3-dimeth-oxy-benzyl-idene)aniline.

Project description:The title Schiff base compound, C(15)H(14)BrNO(2), was prepared by the condensation of 2,3-dimeth-oxy-benzaldehyde with 4-bromo-aniline. It adopts an E configuration with respect to the C=N bond. The dihedral angle between the two aromatic rings is 56.79 (8)°. Weak C-H⋯O and C--H⋯π bonds can be found in the crystal structure.

| S-EPMC3007893 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data