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The reaction of 3,4-dihydropyrimidine-2-thiones (I) with α-haloesters (II)/(IV) leads to corresponding substituted diesters of thiazolopyrimidine (III) or (V), respectively. [ABSTRACT FROM AUTHOR]

In the title compound, C22H16N2S2, the benzothiazole and tolyl ring systems are inclined at an angle of 31.23 (8)°, and the dihedral angle between the phenyl and benzothiazole rings is 7.567 (2)°. In the crystal structure, intermolecular C—H...N hydrogen bonds link the molecules into a two-dimensional sheet and π–π stacking interactions [perpendicular distance 3.6170 (4) Å] reinforce the crystal cohesion. [ABSTRACT FROM AUTHOR]

In the title compound, C14H13N3O2S, the imidazothia­diazole ring system and the methoxy­phenyl ring are not coplanar, having an angle of 31.60 (7)° between their mean planes. In the crystal structure, inter­molecular C—H⋯O hydrogen-bond inter­actions link the mol­ecules into dimers and π–π stacking inter­actions reinforce the crystal cohesion. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C12H12ClNOS, contains three independent mol-ecules, with the thio-chroman ring adopting a sofa conformation in each one. The crystal structure features C-H⋯O inter-actions; one of the O atoms accepts three such bonds. Together, the hydrogen bonds give rise to a molecular tape propagating in [010].

In the title compound, C(10)H(12)N(2)S, the thio-phene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclo-hexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclo-hexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N-H⋯N inter-action. One of these results in centrosymmetric head-to-head dimers corresponding to an R(2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six mol-ecules.

In the title compound, C(12)H(16)N(4)S, the fused benzothio-phene and the pyrimidine rings are coplanar [dihedral angle = 1.61 (6)°]. Three C atoms of the cyclohexene ring (at positions 3, 6 and 7) are disordered over two sites with an occupancy ratio of 0.702 (8):0.298 (8). The cyclo-hexene ring in both the major and minor components adopts a half-chair conformation. The crystal structure is stabilized by N-H⋯N and C-H⋯N inter-actions, resulting in the formation of inversion dimers with R(2) (2)(10) and R(2) (2)(12) graph-set motifs.

In the title compound, C(7)H(7)ClN(4)O, the pyrazolo-pyrimidine ring is essentially planar, the r.m.s. deviation of the fitted atoms being 0.0071 Å. The crystal structure features strong N-H⋯O hydrogen bonds and further consolidated by weak C-H⋯O, C-H⋯N and C-H⋯Cl inter-actions.

In the title compound, C(11)H(13)N(3)S, two of the C atoms of the cyclo-hexene ring and the methyl group attached to it are disordered over two sets of sites in a 0.544 (2):0.456 (2) ratio. The benzothiene and pyrimidine rings are almost coplanar with an angular tilt of 2.371 (9)° between them. The thio-phene ring is essentially planar (r.m.s. deviation 0.05 Å), while the cyclo-hexene ring in both the major- and minor-occupancy conformers adopts a half-chair conformation. In the crystal structure, pairs of intermolecular N-H⋯N hydrogen bonds involving the amino groups result in centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(8) graph-set motif. Further, N-H⋯N hydrogen bonding generates a two-dimensional hydrogen-bonded network perpendicular to the ac plane and running along the diagonal of the ac plane.

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.

In the title compound, C(17)H(14)N(4)S, the benzothieno moiety is fused at one end of the pyramidine ring while the triazole ring with a phenyl substituent is fused at the other side. The triazole ring is almost planar [maximum deviation = 0.0028 (3) Å] while the cyclo-hexane ring adopts a half-chair conformation. In the crystal, pairs of inter-molecular C-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers, corresponding to an R(2) (2)(8) graph-set motif. Further C-H⋯N inter-actions generate a zigzag chain of mol-ecules along the c axis. The supra-molecular assembly is consolidated by π-π stacking inter-actions [centroid-centroid distance = 3.445 (4) Å].

In the title compound, C(10)H(12)N(2)S, one of the C atoms of the cyclo-hexene ring (at position 6) and the methyl group attached to it are disordered over two sets of sites in a 0.650 (3):0.350 (3) ratio. The cyclo-hexene ring in both the major and minor occupancy conformers adopts a half-chair conformation. The thio-phene ring is essentially planar (r.m.s. deviation = 0.05 Å). In the crystal, N-H⋯N hydrogen bonds involving the amino groups result in inversion dimers with R(2) (2)(12) graph-set motif. Further N-H⋯N hydrogen bonds involving the amino and carbonitrile groups generate zigzag chains along the a axis.

In the title compound, C(18)H(11)ClN(4)OS, the benzisoxazole and imidazothia-diazole rings are inclined at an angle of 23.81 (7)° with respect to each other. The imidazothia-diazole and chloro-phenyl rings make a dihedral angle of 27.34 (3)°. In the crystal, inter-molecular C-H⋯N inter-actions generate a chain along the c axis and C-H⋯O inter-actions form centrosymmetric dimers resulting in an R(2) (2)(26) graph-set motif. Moreover, the C-H⋯N and S⋯N [3.206 (4) Å] inter-actions links the mol-ecules into R(7) ring motifs. The packing is further stabilized by π-π stacking inter-actions between the thia-diazole rings with a shortest centroid-centroid distance of 3.497 (3) Å. In addition, C-H⋯π inter-actions are observed in the crystal structure.

In the title compound, C(18)H(11)BrN(4)OS, the imidazothia-diazole and benzisoxazole rings are individually planar with maximum deviations of 0.025 (3) 0.015 (4) Å, respectively, and are inclined at an angle of 23.51 (7)° with respect to each other. The planes of the imidazothia-diazole and bromo-phenyl rings are inclined at an angle of 27.34 (3)°. In the crystal, inter-molecular C-H⋯N inter-actions result in chains of mol-ecules along the b and c axes. Moreover, C-H⋯O inter-actions result in centrosymmetric head-to-head dimers with R(2) (2)(24) graph-set motifs. The mol-ecular packing is further stabilized by π-π stacking inter-actions between the imidazole rings with a shortest centroid-centroid distance of 3.492 (3) Å. In addition, C-H⋯π inter-actions are observed in the crystal structure.

In the title compound, C(9)H(8)N(2)OS, the benzothio-phene ring is substituted with amino, oxo and carbonitrile groups. The thio-phene ring is essentially planar (r.m.s. deviation = 0.0003 Å), while the cyclo-hexene ring is in a half-chair conformation. In the crystal, N-H⋯O hydrogen bonds generate chains of mol-ecules in a zigzag pattern along the b axis. Pairs of N-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(12) graph-set motif. In addition, rather weak N-H⋯S inter-actions are also present in the structure and the supra-molecular assembly is further consolidated by π-π stacking inter-actions between the benzothio-phene rings, disposed at a distance of 3.742 (3) Å.