methyl 2-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-imidazol-4-yl]sulfanylbenzoate

Systemtic Name: methyl 2-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-imidazol-4-yl]sulfanylbenzoate Openeye Name: methyl 2-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-imidazol-4-yl]sulfanylbenzoate CAS Name: 2-[[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitro-4-imidazolyl]thio]benzoic acid methyl ester IUPAC Name: methyl 2-[2-tert-butyl-3-(2,2-dimethylpropyl)-5-nitroimidazol-4-yl]sulfanylbenzoate Traditional Name: 2-[(2-tert-butyl-3-neopentyl-5-nitro-imidazol-4-yl)thio]benzoic acid methyl ester Formula: C20H27N3O4S MolecularWeight: 405.51108

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C(=C(N=C1C(C)(C)C)[N+](=O)[O-])SC2=CC=CC=C2C(=O)OC

Isomeric SMILES

CC(C)(C)CN1C(=C(N=C1C(C)(C)C)[N+](=O)[O-])SC2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C20H27N3O4S/c1-19(2,3)12-22-16(15(23(25)26)21-18(22)20(4,5)6)28-14-11-9-8-10-13(14)17(24)27-7/h8-11H,12H2,1-7H3