4-[[2-butyl-5-[(2-hydroxyphenyl)carbonylsulfanylmethyl]-4-nitro-imidazol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-5-[(2-hydroxyphenyl)carbonylsulfanylmethyl]-4-nitro-imidazol-1-yl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-5-[(2-hydroxybenzoyl)sulfanylmethyl]-4-nitro-imidazol-1-yl]methyl]benzoic acid CAS Name: 4-[[2-butyl-5-[[[(2-hydroxyphenyl)-oxomethyl]thio]methyl]-4-nitro-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-5-[(2-hydroxybenzoyl)sulfanylmethyl]-4-nitroimidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-4-nitro-5-[(salicyloylthio)methyl]imidazol-1-yl]methyl]benzoic acid Formula: C23H23N3O6S MolecularWeight: 469.51022

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C(=O)O)CSC(=O)C3=CC=CC=C3O)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C(=O)O)CSC(=O)C3=CC=CC=C3O)[N+](=O)[O-]

InChI

InChI=1S/C23H23N3O6S/c1-2-3-8-20-24-21(26(31)32)18(14-33-23(30)17-6-4-5-7-19(17)27)25(20)13-15-9-11-16(12-10-15)22(28)29/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H,28,29)