4-[[2-butyl-4-nitro-5-[[(E)-3-oxidanyl-3-oxidanylidene-1-phenyl-prop-1-en-2-yl]sulfanylmethyl]imidazol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-4-nitro-5-[[(E)-3-oxidanyl-3-oxidanylidene-1-phenyl-prop-1-en-2-yl]sulfanylmethyl]imidazol-1-yl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-5-[[(E)-1-carboxy-2-phenyl-vinyl]sulfanylmethyl]-4-nitro-imidazol-1-yl]methyl]benzoic acid CAS Name: 4-[[2-butyl-5-[[[(E)-3-hydroxy-3-oxo-1-phenylprop-1-en-2-yl]thio]methyl]-4-nitro-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-5-[[(E)-3-hydroxy-3-oxo-1-phenylprop-1-en-2-yl]sulfanylmethyl]-4-nitroimidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-5-[[[(E)-1-carboxy-2-phenyl-vinyl]thio]methyl]-4-nitro-imidazol-1-yl]methyl]benzoic acid Formula: C25H25N3O6S MolecularWeight: 495.5475

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C(=O)O)CSC(=CC3=CC=CC=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C25H25N3O6S/c1-2-3-9-22-26-23(28(33)34)20(27(22)15-18-10-12-19(13-11-18)24(29)30)16-35-21(25(31)32)14-17-7-5-4-6-8-17/h4-8,10-14H,2-3,9,15-16H2,1H3,(H,29,30)(H,31,32)/b21-14+