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Corrosion inhibition mechanism of six 2-amino-5-alkyl-1,3,4-thiadiazole compounds, for metal surface corrosion was studied by combining quantum chemistry, molecular mechanics and molecular dynamics simulation methods. Molecular reactivity parameters such as $E_{\mathrm{\text{HOMO}}}$, $E_{\mathrm{\text{LUMO}}}$, Fukui index were obtained and revealed that the change in alkyl chain length has little influence on the reactivity of thiadiazole inhibitor molecules. Molecular mechanics calculation results show that the molecule with elongated alkyl chain could form self-assembled membrane with higher stability and coverage rate to prevent the diffusion of corrosive substances to metal surface. Molecular dynamics simulation revealed the -equilibrium adsorption behavior of these thiadiazole molecules on metal surface and the calculated results were in agreement with the experimentally determined inhibition efficiencies.

Iron(III) phthalocyaninate decorated with crown ether substituents, [(15C5)₄PcFe]Cl, efficiently catalyzed the insertion of carbene derived from ethyl diazoacetate to six amines functionalized with thiazole, thiazoline and thiadiazole heterocycles. The reactions were carried out under practical conditions using EDA:amine stoechiometric ratio with 0.05 mol% catalyst loading. Turnover numbers up to 3360 have been achieved. The aminoacid derivatives bearing heterocyclic moieties were obtained under catalytic conditions for the first time with 36–69% yields in the case of single N–H insertion products and up to 77% in the case of double N–H insertion products.

According to the antimicrobial activity of 1,3,4-thiadiazole compounds, a new series of derivatives was synthesized from the reaction of 5-nitro heteroaryl-1,3,4-thiadiazole with piperazinyl benzonitrile. The structure of the compounds was confirmed using Fourier transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance (¹HNMR), and mass spectral data. The antimicrobial activities of the synthetic compounds against bacterial strains (Staphylococcus aureus and Escherichia coli) and fungal strains (Candida albicans and Saccharomyces Cerevisiae) showed compound E as the best antibacterial compound. After that, the molecular docking of the compounds with Escherichia coli dihydroorotase (PDB ID: 2EG7) and Klebsiella pneumoniae (PDB ID: 4OR7) was studied using ArgusLab software, which showed low binding energies $\le -6.07$Kcal/mol and $-7.17$Kcal/mol, respectively. Finally, the prediction of their drug-likeness by the assessment of some physical and chemical properties such as hydrogen bond donor/acceptor properties, water solubility, lipophilicity and acute oral toxicity acknowledged their drug-like properties.

Iron(III) phthalocyaninate decorated with crown ether substituents, [(15C5)₄PcFe]Cl, efficiently catalyzed the insertion of carbene derived from ethyl diazoacetate to six amines functionalized with thiazole, thiazoline and thiadiazole heterocycles. The reactions were carried out under practical conditions using EDA:amine stoechiometric ratio with 0.05 mol% catalyst loading. Turnover numbers up to 3360 have been achieved. The aminoacid derivatives bearing heterocyclic moieties were obtained under catalytic conditions for the first time with 36–69% yields in the case of single N–H insertion products and up to 77% in the case of double N–H insertion products.