Abstract: Biocompatible compound 1,3,4-thiadiazole substituent X1 and its copper nano composite analog X2 have been prepared. The compound X1 and X2 were tested as antimicrobial agents against gram-positive and gram-negative bacteria. The compound X1 showed lower antimicrobial activity against the gram-positive bacteria while the of copper nanocomposite X2 showed moderate antimicrobial activity against the gram-positive bacteria. The effect of bacterial growth for the new products against industrial biocides used in metal-working fluids was evaluated. The thermal stability of the metal-working oil formulation in the presence of X1 and X2 are studied by applying the standard test methods (IP-311, IP-263 and IP-125). The specific surface area, average particle size pore volume and pore diameter of the catalyst samples prepared were determined on a Quantachrome 3200 and determination of morphology and particle size using Transmission Electron Microscopy (TEM). The equilibrium geometry and ground state properties of X1 were calculated using Hartree Fock (HF) and Density Functional Theory (DFT) methods employing various combinations of exchange and correlation functions (B3-LYP) with 6-31G* basis set. The active centers and charge density maps (HOMO and LUMO) of catalyst samples were analyzed.