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N-[4-(9-Chloro-quino[3,2-b]benzo[1,4]thia-zin-6-yl)but-yl]acetamide.

ABSTRACT: In the title mol-ecule, C21H20ClN3OS, the tetra-cyclic system is close to planar [r.m.s. deviation = 0.110 (4) Å]. The dihedral angle between the quinoline ring system and the benzene ring is 178.3 (1)° and the angle between two (S-C=C-N) halves of the thia-zine ring is 173.4 (1)°. In the crystal, mol-ecules are arranged via π-π inter-actions [centroid-centroid distances = 3.603 (2)-3.739 (2) Å] into slipped stacks extending along [010]. Inter-molecular N-H⋯O hydrogen bonds link the amide groups of neighbouring mol-ecules along the stack, generating a C(4) motif. The title compound shows promising anti-proliferative and anti-cancer activity.

SUBMITTER: Jelen M

PROVIDER: S-EPMC3588930 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4-(Prop-2-yn-yl)-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:In the title compound, C11H9NOS, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation. The benzene ring makes a dihedral angle of 79.4?(1)° with the mean plane through the prop-2-ynyl chain and the ring N atom. In the crystal, mol-ecules are linked by C-H?O inter-actions of the acetyl-enic C-H group towards the carbonyl O atom of a neighbouring mol-ecule, forming zigzag chains running along the b-axis direction.

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4-[(1-Benzyl-1,2,3-triazol-5-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:The asymmetric unit of the title compound, C18H16N4OS, contains two independent mol-ecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation in both mol-ecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one mol-ecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O hydrogen bonds into chains parallel to the a-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).

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2-(3-Oxo-3,4-dihydro-2H-1,4-benzo-thia-zin-4-yl)acetic acid monohydrate.

Project description:In the title compound, C(10)H(9)NO(3)S·H(2)O, the thio-morpholine ring exists in a conformation inter-mediate between twist-boat and half-chair. An inter-molecular O-H?O hydrogen bond links the acid and water mol-ecules together. In the crystal packing, inter-molecular O-H?O and C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2970497 | biostudies-literature

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:In the title compound, C18H16N4OS, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O inter-actions, forming a three-dimensional network.

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N-(1,3-Benzo-thia-zol-2-yl)acetamide.

Project description:The title compound, C9H8N2OS, crystallizes with two mol-ecules (A and B) in the asymmetric unit. The dihedral angles between the mean planes of the 1,3-benzo-thia-zol-2-yl ring system and the acetamide group are 2.7?(4) (mol-ecule A) and 7.2?(2)?Å (mol-ecule B). In the crystal, pairs of N-H?N hydrogen bonds link the A and B mol-ecules into dimers, generating R 2 (2)(8) loops. The dimers stack along [100].

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2-Chloro-N-[4-chloro-2-(2-chloro-benzo-yl)phen-yl]acetamide.

Project description:In the title compound, C(15)H(10)Cl(3)NO(2), an intra-molecular N-H?O hydrogen bond forms a six-membered ring and enforces an almost coplanar conformation for the acetamido group, the central benzene ring and the bridging carbonyl C-C(=O)-C group: the dihedral angles between the benzene ring and the acetamide and carbonyl C-C(=O)-C planes are 7.06?(11) and 7.17?(12)°, respectively. The dihedral angle between the two benzene rings is 67.43?(9)°. Because a strong hydrogen-bond donor is involved in the intra-molecular inter-action, the crystal packing is determined by weak C-H?O and C-H?Cl inter-actions.

| S-EPMC2979893 | biostudies-literature

(2Z)-2-Benzyl-idene-4-(prop-2-yn-1-yl)-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:The mol-ecule of the title compound, C18H13NOS, is build up from two fused six-membered rings, with the heterocyclic component linked to a benzyl-idene group and to a prop-2-yn-1-yl chain. The six-membered heterocycle adopts a distorted screw-boat conformation. The prop-2-yn-1-yl chain is almost perpendicular to the mean plane through benzo-thia-zine as indicated by the C-N-C-C torsion angle of 86.5 (2)°. The dihedral angle between the benzene rings is 47.53 (12)°. There are no specific inter-molecular inter-actions in the crystal packing.

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Ethyl 2-{5-[(3-oxo-3,4-di-hydro-2H-1,4-benzo-thia-zin-4-yl)meth-yl]-1H-1,2,3-triazol-1-yl}acetate.

Project description:In the title compound, C15H16N4O3S, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw boat conformation. The dihedral angle between the planes through the triazole ring and the benzene ring fused to the 1,4-thia-zine ring is 62.98 (11)°. The mean plane formed by the atoms belonging to the acetate group is nearly perpendicular to the triazole ring [dihedral angle = 74.65 (12)°]. In the crystal, mol-ecules are linked by pairs of C-H⋯O inter-actions, forming dimeric aggregates.

| S-EPMC3998284 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetamide.

Project description:In the title compound, C(10)H(10)N(2)O(2)S, the thia-zine ring approximates to an envelope form with the S atom in the flap position. The amide group attached to the acetate group is almost perpendicular to the mean plane of the thia-zine ring [dihedral angle = 88.83 (8)°]. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds occur. Further N-H⋯O and C-H⋯O hydrogen bonds link the dimers into a three-dimensional network.

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Crystal structure of 4-benzyl-2H-benzo[b][1,4]thia-zin-3(4H)-one.

Project description:In the title compound, C15H13NOS, the thia-zine ring adopts a twisted boat conformation and the dihedral angle between the aromatic rings is 86.54 (4)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, resulting in chains along [010].

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