Ab initio powder structure analysis and theoretical study of two thiazole derivatives

Crystal structures of 2-amino-5-methylthiazole (1) and 4-(6-methyl-2-benzothiazolyl) aniline (2) have been determined from laboratory X-ray powder diffraction data along with an analysis of the Hirshfeld surfaces and 2D-fingerprint plots, facilitating a comparison of intermolecular interactions. The DFT optimized molecular geometries in (1) and (2) agree closely with those obtained from the crystallographic studies. An interplay of NH⋯N/S hydrogen bonds and C/NH⋯π interactions connects the molecules of (1) and (2) into two-dimensional framework. Hirshfeld surface analysis of (1) indicates that the H⋯H and H⋯π contacts can account for 56.9% of the Hirshfeld surface area, whereas the corresponding fraction in (2) is 80.5%.