In this study, we synthesized 2-(2-(2,4-dichlorophenyl) acetyl) hydrazinecarbothioamide (3) starting from 2-(2,4-dichlorophenyl) acetic acid (1) and thiosemicarbazide (2), followed by creating 2-(2,4- dichlorophenyl) thiazolyl acetohydrazide derivatives (5a-e) using various phenacyl bromide substituents (4a-e). The synthesized 2-(2-(2,4-dichlorophenyl) acetyl) hydrazinecarbothioamide and thiazolyl acetohydrazide derivatives, were verified through several spectroscopic methods such as FTIR, 1H and 13C NMR, and mass spectrometry. Density Functional Theory (DFT) calculations were carried out on thiazolyl acetohydrazide derivatives (5a-e) using Gaussian and Gauss View software. These DFT calculations employed the B3LYP/6-31G (d, p) level of theory. The optimized molecular geometry of all thiazole molecules was classified under the C1 point group. The molecular electrostatic potential (MEP) map helped identify the reactive sites for electrophilic and nucleophilic attacks. The smaller HOMO-LUMO energy gap indicated that the molecules were more reactive and less stable. NBO (natural bonding orbital) analysis was utilized to determine intra- and intermolecular interactions, revealing that the molecules are stabilized by π→π∗ delocalization interactions within the molecular system. Additionally, the first-order hyperpolarizability and polarizability (nonlinear optical response- NLO) values of the molecules were calculated. Further research is necessary to optimize these lead molecules for potential use as drug candidates