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The paper contains the results obtained in grafting the acyl-thiosemicarbazide on the holder molecule 5-nitro-benzimidazol-2-sulfonyl-acetic acid by oxidation reaction of 5-nitro-benzimidazol-2-yl-mercapto-acetic acid, then passed to the corresponding sulfonyl hydrazide. Acyl-thiosemicarbazides containing the sulfonyl group were obtained. The chemical structure of the newly obtained compounds was confirmed by spectral analysis (FT-IR,  1 H-NMR). This article aims with spectral and quantum-chemical characterization of three new thiosemicarbazides with potential tuberculostatic action. The reaction way, the main IR and NMR peaks and the quantum-mechanical parameters, computed with Spartan’14 program are estimated. The tuberculostatic of action is analyzed compared with reference drug isoniazid.

molecular crystals and liquid crystals

Synthesis and quantum mechanical characterization of three new 1-(5-nitro-benzimidazole-2′-yl-sulfonyl-acetyl)- 4-aryl-thiosemicarbazide with biological potential