The experimental and theoretical study of crystal structure, IR, 1H NMR and UV–vis of 2-styryl-β-naphthathiazole dye

2-Styryl-β-naphthathiazole (1) was synthesized and characterized by X-ray diffraction, 1H NMR, MS, IR, UV–vis spectra. The crystals are orthorhombic, space group P212121, with a = 6.338(3), b = 9.242(5), c = 25.128(12) Å, V = 1471.9(12) Å3, and Z = 4 (at 298(2) K). Crystal stacking scheme indicates the edge-to-face π⋯π aromatic stacking interactions; Molecular geometries, frequencies, IR, 1H NMR and UV–vis were calculated at DFT/TD-DFT level using two hybrid exchange–correlation functionals, B3LYP and PBE1PBE. These calculations on (1) provide deep insight into its electronic structure and property.