New derivatives of N-(R-phenyl)-3-(4-methyl-1-piperazinyl)-1,3-thiazole-2(3H)-imine with the medium to high yields were synthesized by the Hantzsch reaction in the ethanol medium. The structure of target compounds was confirmed by elemental analysis and NMR spectroscopy. The antimicrobial activity of 1,3-thiazoline derivatives with the N-methylpiperazine moiety against sulfate-reducing bacteria of Desulfovibrio sp. М.4.1 strain was studied. It was found that substances containing the halo-and unsubstituted phenyl fragment in the position 4 of the thiazoline cycle showed the potent antimicrobial activity.

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As a part of our continuous research on potential antihypertensive agents among morpholine and piperidine derivatives, 10 novel target compounds containing 1,2,4-triazole and morpholine or piperidine moieties have been designed and synthesized, and the docking studies have been conducted in order to find biologically active substances with the antihypertensive activity. The in silico studies have shown that all compounds synthesized are promising angiotensin converting enzyme inhibitors and belong to the toxicity class 4 and 5 according to the classification of chemicals by the OECD project.

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Theoretical substantiation of directions of the cyclization reaction in different solvents by means of quantum-chemical calculations of thermodynamic parameters of three tautomers of the initial N-ethyl-N'-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl) phenyl]thiourea. Methods. Quantum-chemical calculations of relative energies, interconversion barriers, structural and thermodynamic parameters of tautomers of thiourea in dioxane, ethanol, dimethylformamide (DMFA) and tetrachlormethane were performed on the basis of the density functional theory applying the GAUSSIAN 09W software. The influence of the solvent was taken into account within the framework of the continuum polarized model. Results. In all the solvents under study, the cyclization reaction must proceed in one direction to form the N-ethyl-4-phenyl-N'-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3a]azepin-3-yl) phenyl]-1,3-thiazole-2(3H)-imine. The smallest barrier of initial thiourea tautomers interconversion was observed in the presence of dioxane as a solvent; this fact indicated the advantage of synthesis conducting in this solvent precisely in comparison to ethanol, water, tetrachlormethane and DMFA. Conclusions. Dioxane is the most suitable solvent for cyclization.