4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid

Systemtic Name: 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid Openeye Name: 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid CAS Name: 4-[[2-butyl-1-[[(2-carboxyphenyl)thio]methyl]-4-imidazolyl]methyl]-1-naphthalenecarboxylic acid IUPAC Name: 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid Traditional Name: 4-[[2-butyl-1-[[(2-carboxyphenyl)thio]methyl]imidazol-4-yl]methyl]-1-naphthoic acid Formula: C27H26N2O4S MolecularWeight: 474.57134

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=CN1CSC2=CC=CC=C2C(=O)O)CC3=CC=C(C4=CC=CC=C34)C(=O)O

Isomeric SMILES

CCCCC1=NC(=CN1CSC2=CC=CC=C2C(=O)O)CC3=CC=C(C4=CC=CC=C34)C(=O)O

InChI

InChI=1S/C27H26N2O4S/c1-2-3-12-25-28-19(16-29(25)17-34-24-11-7-6-10-23(24)27(32)33)15-18-13-14-22(26(30)31)21-9-5-4-8-20(18)21/h4-11,13-14,16H,2-3,12,15,17H2,1H3,(H,30,31)(H,32,33)