A new hydrazone derivative was synthesized and characterized by IR, UV-Vis spectroscopy, elemental analysis and single-crystal X-ray diffraction. The compound was established to reveal antibacterial activity. The compound (C18H16N4O2S) crystallizes in monoclinic crystal system with C2/c space group. The molecular structure is stabilized by a C-H center dot center dot center dot O intermolecular hydrogen bond. Quantum chemical calculations based on DFT/B3LYP/6-31G(d, p) were carried out and the results were compared with the experimental data. The calculated vibrational frequencies were used to determine the types of molecular motions associated with each of the observed experimental bands. UV-Vis absorption spectra of the compound calculated by TD-DFT have been ascribed to their corresponding molecular structure and electron transitions.