Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-[(4-Meth-oxy-benz-yl)sulfan-yl]-2-methyl-1,3,4-thia-diazole.

ABSTRACT: The title mol-ecule, C(11)H(12)N(2)OS(2), is twisted with a dihedral angle of 83.63?(12)° between the 1,3,4-thia-diazole and benzene rings. The meth-oxy group deviates slightly from the attached benzene ring, with a C-C-O-C torsion angle of 4.2?(4)°. In the crystal, mol-ecules are linked by weak C-H?N inter-actions and stacked along the c axis.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3050388 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-[(4-Meth-oxy-benz-yl)sulfan-yl]-2-methyl-1,3,4-thia-diazole.

Fun Hoong-Kun HK Chantrapromma Suchada S Chandrakantha B B Isloor Arun M AM Shetty Prakash P

Acta crystallographica. Section E, Structure reports online 20101218 Pt 1

The title mol-ecule, C(11)H(12)N(2)OS(2), is twisted with a dihedral angle of 83.63 (12)° between the 1,3,4-thia-diazole and benzene rings. The meth-oxy group deviates slightly from the attached benzene ring, with a C-C-O-C torsion angle of 4.2 (4)°. In the crystal, mol-ecules are linked by weak C-H⋯N inter-actions and stacked along the c axis. ...[more]

PMID: 21522670

Similar Datasets

2-Methyl-5-[(3-methyl-4-nitro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:The mol-ecule of the title thia-diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol-ecule is disordered with a site-occupancy ratio of 0.629?(4):0.371?(4). The mol-ecule is disordered in such a way that the 3-methyl-4-nitro-phenyl units of the major and minor components are approximately related by 180° rotation around the C-N bond axis. The dihedral angle between the 1,3,4-thia-diazole and benzene rings is 70.8?(4)° in the major component and 74.9?(6)° in the minor component. In the crystal, mol-ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter-molecular C-H?O and C-H?? inter-actions and a short C?O contact [3.005?(7)?Å] are present.

| S-EPMC3050181 | biostudies-literature

2,5-Bis[(3-chloro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:The complete mol-ecule of the title compound, C(16)H(12)Cl(2)N(2)S(3), is generated by crystallographic twofold symmetry, with the S atom of the thiadiazole ring lying on the rotation axis. The dihedral angle between the mean planes of the 1,3,4-thia-diazole and benzene rings is 87.19?(7)°. In the crystal, mol-ecules are linked by C-H?N inter-actions and short S?S contacts [3.3389?(9)?Å] occur.

| S-EPMC3379226 | biostudies-literature

2-(4-Methyl-phen-yl)-5-[({[5-(4-methyl-phen-yl)-1,3,4-thia-diazol-2-yl]sulfan-yl}meth-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:In the title compound, C(19)H(16)N(4)S(4), the mol-ecules exhibit a butterfly conformation, where the thia-diazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8?(3) and 0.9?(3)°, respectively, while the two thia-diazole rings form a dihedral angle of 46.3?(3)°.

| S-EPMC3297906 | biostudies-other

2-(2,4-Dichloro-phen-oxy-meth-yl)-5-(4-methyl-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009?Å). The dihedral angle of 8.72?(13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the Cm-O-Cb-Cb torsion angle = -168.5?(2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the b axis are found in the crystal structure which are mediated by ?-? inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907?(16)?Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597?(16)?Å].

| S-EPMC3588533 | biostudies-literature

5-({3-[(5-Amino-1,3,4-thia-diazol-2-yl)sulfanylmeth-yl]benz-yl}sulfan-yl)-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C(12)H(12)N(6)S(4), the two terminal thia-diazole rings are twisted with respect to the central benzene ring, making dihedral angles of 54.28?(4) and 76.56?(3)°. The dihedral angle between the two thia-diazole rings is 27.77?(4)°. Inter-molecular N-H?N hydrogen bonds stabilize the crystal packing, linking the mol-ecules into a tape along the b axis.

| S-EPMC3344171 | biostudies-literature

6-(4-Bromo-phen-yl)-2-(4-fluoro-benz-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(17)H(11)BrFN(3)S, the imidazothia-diazole and bromo-phenyl rings are individually almost planar, with maximum deviations of 0.0215?(4) and 0.0044?(4)?Å, respectively, and are inclined at an angle of 27.34?(3)° with respect to each other. The dihedral angle between the mean planes of the fluoro-benzyl and imidazothia-diazole rings is 79.54?(3)°. The crystal structure is stabilized by inter-molecular C-H?N inter-actions resulting in chains of mol-ecules along the b axis.

| S-EPMC3100000 | biostudies-literature

4,4'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(thio-methyl-ene)]dibenzonitrile.

Project description:The title mol-ecule, C(18)H(12)N(4)S(3), consists of three essentially planar fragments, viz. two methyl-substituted benzonitrile rings and a substituted thia-diazole ring. The dihedral angles between the substituted benzonitrile rings and the central thia-diazole ring are 28.29?(10) and 78.83?(6)°, and the dihedral angle between the two benzonitrile rings is 72.89?(7)°.

| S-EPMC2962212 | biostudies-literature

2-Isobutyl-6-(4-meth-oxy-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(15)H(17)N(3)OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thia-dia-zole fused-ring system (r.m.s. deviation = 0.002?Å) and the methyoxbenzene ring is 4.52?(6)°. In the crystal, mol-ecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C-H?? and ?-? inter-actions [centroid-centroid separations = 3.6053?(8) and 3.7088?(7)?Å].

| S-EPMC3051798 | biostudies-other

3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21?(3) and 5.43?(1)°, respectively; the dihedral angle between the two benzene rings is 15.80?(4)°.

| S-EPMC2961052 | biostudies-literature

5-Eth-oxy-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C(4)H(6)N(2)OS(2), the dihedral angle between the five-membered heterocyclic ring and the plane of the eth-oxy group is 4.9?(2)°. The 1,3,4-thiadiazole-2-thione unit is planar, with an r.m.s. deviation of 0.011?Å from the corresponding squares plane defined by the seven constituent atoms. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC3275248 | 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