4-[[2-hexyl-5-[(E)-3-oxidanyl-3-oxidanylidene-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-hexyl-5-[(E)-3-oxidanyl-3-oxidanylidene-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid Openeye Name: 4-[[2-hexyl-5-[(E)-3-hydroxy-3-oxo-2-(2-thienylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid CAS Name: 4-[[2-hexyl-5-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[2-hexyl-5-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[2-hexyl-5-[(E)-3-hydroxy-3-keto-2-(2-thenyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid Formula: C25H28N2O4S MolecularWeight: 452.56582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O

Isomeric SMILES

CCCCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O

InChI

InChI=1S/C25H28N2O4S/c1-2-3-4-5-8-23-26-16-21(14-20(25(30)31)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)24(28)29/h6-7,9-14,16H,2-5,8,15,17H2,1H3,(H,28,29)(H,30,31)/b20-14+