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Dimethyl 3-acetyl-3-(1,3-benzothia-zol-2-yl)penta-nedioate.

ABSTRACT: The title compound, C(16)H(17)NO(5)S, was one of two condensation products from the reaction of 1-(1,3-benzothia-zol-2-yl)propan-2-one with methyl chloro-acetate. The non-H atoms in each of the four substituent groups on the central quaternary C atom are virtually coplanar. The maximum deviations from the least-squares planes are 0.015 (2) and 0.020 (2) Å for the methyl C atoms in the methyl acetate substituents and 0.033 (1) Å for the linked C atom of the benzothia-zole substituent. The S, C and N atoms in the thia-zole ring of the benzothia-zole substituent lie -0.037 (2), 0.046 (2) and -0.028 (2) Å, respectively, from the mean plane defined by the benzene ring atoms.

SUBMITTER: Baryala Y

PROVIDER: S-EPMC2959939 | biostudies-literature |

REPOSITORIES: biostudies-literature

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N-(4,6-Dimethyl-pyrimidin-2-yl)-1,3-benzothia-zol-2-amine.

Project description:In the title compound, C(13)H(12)N(4)S, an amino N atom is connected to a 1,3-benzothia-zole fused-ring system and a dimethyl-substituted pyrimidine ring, these components being aligned [inter-planar dihedral angle = 1.9?(1)°]. The secondary amino N atom forms an inter-molecular N-H?N hydrogen bond to an N atom of the fused ring of an adjacent mol-ecule, generating a centrosymmetric cyclic hydrogen-bonded dimer [graph set R(2) (2)(8)].

| S-EPMC3247515 | biostudies-literature

4-(1,3-Benzothia-zol-2-yl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The central five-membered ring of the title compound, C(18)H(15)N(3)OS, is almost planar (r.m.s. deviation = 0.028?Å) and the benzothia-zole fused-ring system is close to coplanar with this ring [dihedral angle = 6.1?(1)°]. The phenyl substituent is twisted by 62.5?(1)°.

| S-EPMC3201387 | biostudies-literature

Bis[2-(1,3-benzothia-zol-2-ylsulfan-yl)eth-yl] ether.

Project description:The complete molecule of title compound, C(18)H(16)N(2)OS(4), is generated by crystallographic twofold symmetry, with the O atom lying on the rotation axis. The dihedral angle between the ring systems is 80.91?(2)°. In the crystal, adjacent mol-ecules are connected through ?-? stacking inter-actions [centroid-centroid distance = 3.882?(2)?Å], forming a three-dimensional network.

| S-EPMC2980199 | biostudies-literature

Diethyl [4-(1,3-benzothia-zol-2-yl)benz-yl]phospho-nate.

Project description:In the title mol-ecule, C(18)H(20)NO(3)PS, the benzene ring and the benzothia-zole mean plane are almost coplanar, forming a dihedral angle of 2.29?(2)°. The two ethyl groups are each disordered over two conformations in ratios that refined to 0.59?(1):0.41?(1) and 0.56?(1):0.44?(1). In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane.

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3-[2-(1,3-Benzothia-zol-2-ylsulfan-yl)eth-yl]-1,3-oxazolidin-2-one.

Project description:The title compound, C(12)H(12)N(2)S(2)O(2), consists of a benzothia-zole group and a oxazolidin-1-one linked via a flexible ethane-1,2-diyl spacer. The benzothiazole group and the oxazolidine ring are each almost planar [with maximum deviations of 0.007?(2) and 0.044?(3)?Å, respectively] and make a dihedral angle of 9.35?(10)°. In the crystal structure, adjacent mol-ecules were connected through C-H?O and C-H?N hydrogen bonds, and further extended into a three-dimensional network structure through inter-molecular aromatic ?-? stacking inter-actions in which the centroid-centroid distance is 3.590?(1)?Å.

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3-{2-[(1,3-Benzothia-zol-2-yl)sulfanyl-meth-yl]phen-yl}-4-meth-oxy-5,5-dimethyl-furan-2(5H)-one.

Project description:In the title compound, C(21)H(19)NO(3)S(2), the dihedral angles formed between the thia-zole ring and the adjacent benzene ring and the other benzene ring are 1.58?(3) and 76.48?(6)°, respectively. The crystal structure features a weak C-H?O inter-action.

| S-EPMC3379421 | biostudies-literature

2-(1,3-Benzothia-zol-2-yl)guanidin-2-ium acetate.

Project description:In the title compound, C(8)H(9)N(4)S(-)·C(2)H(3)O(2) (-), the cation is essentially planar (r.m.s deviation = 0.037?Å) with the guanidine unit bent out of the plane of the fused-ring system by 4.6?(3)°. In the asymmetric unit, the cations and anions are linked into R(2) (2)(8) motifs. In the crystal, further N-H?O and N-H?N hydrogen bonds link the components into a two-dimensional network.

| S-EPMC3247334 | biostudies-literature

2-(1,3-Benzothia-zol-2-ylsulfan-yl)-1-phenyl-ethanone.

Project description:In the mol-ecule of the title compound, C(15)H(11)NOS(2), the 1,3-benzothia-zole ring is oriented at a dihedral angle of 6.61?(6)° with respect to the phenyl ring. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules in a herring-bone arrangement along the b axis and ?-? contacts between the thia-zole and phenyl rings [centroid-centroid distance = 3.851?(1)?Å] may further stabilize the structure.

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2-(1,3-Benzothia-zol-2-yl)-6-eth-oxy-phenol.

Project description:In the title compound, C(15)H(13)NO(2)S, the benzothia-zole unit is essentially planar [maximum deviation = -0.0099?(5)?Å for the S atom] and is oriented at a dihedral angle of 4.8?(5)° with respect to the benzene ring. An intra-molecular O-H?N hydrogen bond generates an S(6) ring motif. The crystal packing is stabilized by C-H?? inter-actions.

| S-EPMC3200763 | biostudies-literature

1-(1,3-Benzothia-zol-2-yl)-3-benzoyl-thio-urea.

Project description:The title compound, C(15)H(11)N(3)OS(2), was synthesized from benzoyl thio-cyanate and 2-amino-benzothia-zole in dry acetone. The thio-urea group is in the thio-amide form. The mol-ecules are stabilized by two inter-molecular C-H⋯S and C-H⋯O hydrogen bonds. Intra-molecular N-H⋯O hydrogen bonding results in a pseudo-S(6) planar ring with dihedral angles of 11.23 and 11.91° with the benzothiazole ring system and the phenyl ring, respectively.

| S-EPMC2914982 | biostudies-literature

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