2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-phenylsulfanyl-imidazole-4-carboxylic acid

Systemtic Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-phenylsulfanyl-imidazole-4-carboxylic acid Openeye Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-phenylsulfanyl-imidazole-4-carboxylic acid CAS Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(phenylthio)-4-imidazolecarboxylic acid IUPAC Name: 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-phenylsulfanylimidazole-4-carboxylic acid Traditional Name: 2-butyl-3-[4-(2-carboxyphenyl)benzyl]-5-(phenylthio)imidazole-4-carboxylic acid Formula: C28H26N2O4S MolecularWeight: 486.58204

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)SC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)SC4=CC=CC=C4

InChI

InChI=1S/C28H26N2O4S/c1-2-3-13-24-29-26(35-21-9-5-4-6-10-21)25(28(33)34)30(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)27(31)32/h4-12,14-17H,2-3,13,18H2,1H3,(H,31,32)(H,33,34)