4-[[2-butyl-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-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]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]-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-5-[[(E)-3-hydroxy-3-oxo-1-phenylprop-1-en-2-yl]sulfanylmethyl]imidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-5-[[[(E)-1-carboxy-2-phenyl-vinyl]thio]methyl]imidazol-1-yl]methyl]benzoic acid Formula: C25H26N2O4S MolecularWeight: 450.54994

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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

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CS/C(=C/C3=CC=CC=C3)/C(=O)O

InChI

InChI=1S/C25H26N2O4S/c1-2-3-9-23-26-15-21(27(23)16-19-10-12-20(13-11-19)24(28)29)17-32-22(25(30)31)14-18-7-5-4-6-8-18/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,28,29)(H,30,31)/b22-14+