Crystal Structure and Molecular Mechanics Modelling of 2-(4-Amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole

The crystal structure of the title compound, 2-(4-amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole, was determined. The crystal has P1 space group and triclinic system with unit cell parameters a = 5.174(3) Å, b = 6.411(6) Å, c = 12.369(10) Å, α = 86.021(4)°, β = 84.384(5)°, and γ = 77.191(5)°. The structure consists of benzoxazole group connected with benzyl via thiazole (attached with amino and thione). Benzoxazole and thiazole rings are almost planar (maximum deviation at C1, −0.013(3) Å, and C10, 0.0041(3) Å, resp.). The phenyl ring is nearly perpendicular to both thiazole and benzoxazole rings. A network of intermolecular hydrogen bonds and intermolecular interactions stabilizes the structure, forming parallel layers. The molecular geometry obtained using single crystal analysis is discussed along with results of the molecular mechanics modeling (MM), and the results showed the same cis conformation between benzoxazole nitrogen atom and the amino group.