4-[[2-butyl-4-nitro-5-(3-oxidanyl-3-oxidanylidene-2-sulfanyl-propyl)imidazol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-4-nitro-5-(3-oxidanyl-3-oxidanylidene-2-sulfanyl-propyl)imidazol-1-yl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-5-(3-hydroxy-3-oxo-2-sulfanyl-propyl)-4-nitro-imidazol-1-yl]methyl]benzoic acid CAS Name: 4-[[2-butyl-5-(3-hydroxy-2-mercapto-3-oxopropyl)-4-nitro-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-5-(3-hydroxy-3-oxo-2-sulfanylpropyl)-4-nitroimidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-5-(3-hydroxy-3-keto-2-mercapto-propyl)-4-nitro-imidazol-1-yl]methyl]benzoic acid Formula: C18H21N3O6S MolecularWeight: 407.44084

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C(=O)O)CC(C(=O)O)S)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C(=O)O)CC(C(=O)O)S)[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O6S/c1-2-3-4-15-19-16(21(26)27)13(9-14(28)18(24)25)20(15)10-11-5-7-12(8-6-11)17(22)23/h5-8,14,28H,2-4,9-10H2,1H3,(H,22,23)(H,24,25)