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2-Anilino-4-(1,3-benzothia-zol-2-yl)-5-(4-chloro-benzo-yl)thio-phene-3-carbonitrile.

ABSTRACT: In the title compound, C(25)H(14)ClN(3)OS(2), the central thio-phene ring [maximum deviation = 0.011 (1) Å] makes dihedral angles of 55.72 (5), 13.36 (5) and 46.77 (4)° with the adjacent chloro-substituted benzene ring, the benzene ring and the 1,3-benzothia-zole ring system [maximum deviation = 0.012 (1) Å], respectively. An intra-molecular C-H⋯S(thienyl) hydrogen bond generates an S(6) ring motif in the mol-ecule. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds into inversion dimers and the dimers are further connected by C-H⋯O hydrogen bonds into tapes running along [100]. Aromatic π-π stacking inter-actions are also observed [centroid-to-centroid distances = 3.6116 (6) and 3.7081 (6) Å].

SUBMITTER: Fun HK

PROVIDER: S-EPMC3414976 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-(1,3-Benzothia-zol-2-yl)-3-(4-chloro-benzo-yl)thio-urea.

Project description:The title compound, C(15)H(10)ClN(3)OS(2), adopts a cis-trans configuration across the thio-urea C-N bonds with respect to the positions of the benzothia-zole and 4-chloro-benzoyl groups relative to thiono S atom. An intra-molecular N-H?O hydrogen bond is present. In the crystal structure, mol-ecules are linked by a weak inter-molecular N-H?S hydrogen bond, forming centrosymmetric dimers.

| S-EPMC2970223 | biostudies-literature

2-(2-Nitro-anilino)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(15)H(13)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The dihedral angle between the thio-phene and nitro-phenyl rings is 75.15 (2)°. In the crystal, inter-molecular N-H⋯N and C-H⋯O inter-actions lead to the formation of a supra-molecular chain extending along the c-axis direction.

| S-EPMC2983395 | biostudies-literature

1-(6-Chloro-1,3-benzothia-zol-2-yl)hydrazine.

Project description:The asymmetric unit of the title compound, C(7)H(6)ClN(3)S, consists of two crystallographically independent mol-ecules (A and B). The dihedral angle between the benzothia-zole ring system and the hydrazine group is 8.71 (6)° in mol-ecule A and 7.16 (6)° in mol-ecule B. The N-N-C-N and N-N-C-S torsion angles involving the hydrazine group are 170.89 (9) and -9.96 (13)°, respectively, in mol-ecule A and 172.50 (9) and -7.43 (13)°, respectively, in mol-ecule B. In the crystal, neighbouring mol-ecules are connected via pairs of N-H⋯N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are connected further by N-H⋯N hydrogen bonds into sheets lying parallel to the ab plane. The crystal studied was an inversion twin, the refined ratio of the twin components being 0.50 (3):0.50 (3).

| S-EPMC3295472 | biostudies-literature

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Project description:The mol-ecule of the title compound, C(15)H(10)N(4)O(3)S(2), is almost planar (r.m.s. deviation = 0.1Å for all non-H atoms). An intra-molecular N-H?O=C hydrogen bond is observed. In the crystal, mol-ecules are connected into layers parallel to (10) by a classical inter-molecular hydrogen bond from the second NH group to a nitro O atom and by three weak hydrogen bonds of the C-H?X type (X = O or S(thione)).

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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

1-(5-Chloro-6-fluoro-1,3-benzothia-zol-2-yl)hydrazine.

Project description:In the title compound, C(7)H(5)ClFN(3)S, the 1,3-benzothia-zole ring system is nearly planar (r.m.s. deviation = 0.023 Å). In the crystal, mol-ecules are linked via inter-molecular N-H⋯N hydrogen bonds into a two-dimensional network parallel to (100).

| S-EPMC3414915 | biostudies-literature

S-1,3-Benzothia-zol-2-yl (2Z)-2-(2-amino-1,3-thia-zol-4-yl)-2-(methoxy-imino)-ethane-thio-ate.

Project description:The title compound, C(13)H(10)N(4)O(2)S(3), is an acyl-ating agent which belongs to the thia-zole class of organic compounds. The dihedral angle between the benzene and thiazole rings, which are fused to each other, is 1.2 (2)° so the overall benzothiazole system is almost planar. Inter-molecular N-H⋯N inter-actions and weak C-H⋯O inter-actions between symmetry-related mol-ecules stabilize the crystal structure, forming three different ring motifs [R(2) (2)(8), R(2) (2)(10) and R(2) (2)(16)] in three dimensions.

| S-EPMC2977499 | biostudies-literature

2-(5-Chloro-1,3-benzothia-zol-2-yl)-4-meth-oxy-phenol.

Project description:In the mol-ecule of the title compound, C(14)H(10)ClNO(2)S, the dihedral angle between the almost planar benzothia-zole ring system [maximum deviation = 0.005?(2)?Å] and the benzene ring is 1.23?(9)°. The conformation of the mol-ecule is stabilized by an intra-molecular O-H?N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked into layers parallel to the ac plane by C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.7365?(12)?Å].

| S-EPMC3470231 | biostudies-literature

1,1,2,2-Tetra-kis(1,3-benzothia-zol-2-yl)ethene chloro-form disolvate.

Project description:The asymmetric unit of the title solvate, C(30)H(16)N(4)S(4)·2CHCl(3), contains one half-molecule of tetrakis(2-benzothiazolyl)ethene, the complete molecule being generated by inversion symmetry, and one molecule of chloroform. Pairs of the benzothia-zole rings attached to the same carbon atom are almost perpendicular to each other, with an angle between planes of 85.74 (4)°. In the crystal, weak C-H⋯N and C-H⋯Cl interactions generate a three-dimensional network.

| S-EPMC3008001 | biostudies-literature

Green synthesis and crystal structure of 3-(benzo-thia-zol-2-yl)thio-phene.

Project description:The title compound, C11H7NS2, was prepared in high yield (87%) using a solvent-free microwave-assisted synthesis. The structure shows whole-mol-ecule disorder with occupancies for two orientations (A and B) of 0.4884?(10) and 0.5116?(10), respectively. The thio-phene and benzo-thia-zole rings are almost planar and make dihedral angles of 10.02?(18) and 12.54?(19)° for orientations A and B, respectively. Slipped ?-? stacking between the aromatic rings, together with C-H??, C-H?S and C-H?N inter-actions, result in a herringbone motif in the crystal packing.

| S-EPMC5683482 | biostudies-literature

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