1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl acetate

Abstract

In the title compound, C9H13N3O4, an ester of the anti-infection drug secnidazole, the dihedral angle between the nitro­imidazole mean plane (r.m.s. deviation = 0.028 Å) and the pendant acetate group is 43.17 (11)°. In the crystal, inversion dimers linked by pairs of C—H⋯O inter­actions generate R 2 2(10) loops and further C—H⋯O hydrogen bonds link the dimers into [100] chains. Weak aromatic π–π stacking inter­actions with a centroid–centroid distance of 3.7623 (11) Å are also observed.

Biology‐oriented drug synthesis and evaluation of secnidazole esters as novel enzyme ınhibitors

“…On the basis of the biological activity results, the best poses of only selected compounds 2 , 7 , 11 , 15 , 16 , 18 , and 28 were visualized and evaluated using Discovery Studio (DS) 3.5. [ 43 ] They were compared with positive control compounds TAC for AChE and BChE enzymes, AZA for hCA I and II, and also ACR for α‐amylase and α‐glucosidase. On the contrary, molecular docking data for other compounds are presented in the Supporting Information.…”