New 2-amino-[1,3]thiazolo[3,2-b][1,2,4]triazol-7-ium hexabromotellurates: Experimental and computational structural studies

The reaction of methallyl thioethers of a polysubstituted 5-amino-1,2,4-triazole-3-thiones with hex-abromotelluric acid leads to the formation of a new hybrid hexabromotellurates containing the [1,3]thiazolo [3,2-b][1,2,4]triazol-7-ium cations. The annulation of the thiazoline ring undergoes through the proton-induced electrophilic cyclization of the methallyl thioether fragment. The structure analysis indicates that the newly synthesized 6,6-dimethyl-3-phenyl-2-(phenylamino)-5,6-dihydro-3H-[1,3]thiazolo[3,2-b][1,2,4]triazol-7-ium hexabromotellurate has a zero-dimensional perovskite-type structure. Theoretical quantum chemical modeling of the proposed mechanisms explains the preferable formation of the five-membered thiazoline ring. Bioactivity of the [1,3]thiazolo[3,2-b][1,2,4]triazol-7-ium cation was investigated using molecular docking.

Automated summary

The reaction of methallyl thioethers with polysubstituted 5-amino-1,2,4-triazole-3-thiones leads to the formation of a new hybrid hexabromotellurates. The structure analysis reveals that the synthesized compound has a zero-dimensional perovskite-type structure. Theoretical modeling explains the formation of the thiazoline ring. Molecular docking study investigates the bioactivity of the compound.