3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]benzoic acid; methyl 3-sulfanylbenzoate

Systemtic Name: 3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]benzoic acid; methyl 3-sulfanylbenzoate Openeye Name: 3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]benzoic acid; methyl 3-sulfanylbenzoate CAS Name: 3-[[2-butyl-3-[(4-carboxyphenyl)methyl]-4-imidazolyl]methylthio]benzoic acid; 3-mercaptobenzoic acid methyl ester IUPAC Name: 3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]benzoic acid; methyl 3-sulfanylbenzoate Traditional Name: 3-[[2-butyl-3-(4-carboxybenzyl)imidazol-4-yl]methylthio]benzoic acid; 3-mercaptobenzoic acid methyl ester Formula: C31H32N2O6S2 MolecularWeight: 592.72558

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CSC3=CC=CC(=C3)C(=O)O.COC(=O)C1=CC(=CC=C1)S

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CSC3=CC=CC(=C3)C(=O)O.COC(=O)C1=CC(=CC=C1)S

InChI

InChI=1S/C23H24N2O4S.C8H8O2S/c1-2-3-7-21-24-13-19(15-30-20-6-4-5-18(12-20)23(28)29)25(21)14-16-8-10-17(11-9-16)22(26)27;1-10-8(9)6-3-2-4-7(11)5-6/h4-6,8-13H,2-3,7,14-15H2,1H3,(H,26,27)(H,28,29);2-5,11H,1H3