2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanyl-1H-pyridine-3-carboxylic acid; methyl 2-sulfanylidene-1H-pyridine-3-carboxylate

Systemtic Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanyl-1H-pyridine-3-carboxylic acid; methyl 2-sulfanylidene-1H-pyridine-3-carboxylate Openeye Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanyl-1H-pyridine-3-carboxylic acid; methyl 2-thioxo-1H-pyridine-3-carboxylate CAS Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-4-imidazolyl]methyl]-2-mercapto-1H-pyridine-3-carboxylic acid; 2-sulfanylidene-1H-pyridine-3-carboxylic acid methyl ester IUPAC Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanyl-1H-pyridine-3-carboxylic acid; methyl 2-sulfanylidene-1H-pyridine-3-carboxylate Traditional Name: 2-[[2-butyl-3-(4-carboxybenzyl)imidazol-4-yl]methyl]-2-mercapto-1H-pyridine-3-carboxylic acid; 2-thioxo-1H-pyridine-3-carboxylic acid methyl ester Formula: C29H32N4O6S2 MolecularWeight: 596.71758

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CC3(C(=CC=CN3)C(=O)O)S.COC(=O)C1=CC=CNC1=S

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CC3(C(=CC=CN3)C(=O)O)S.COC(=O)C1=CC=CNC1=S

InChI

InChI=1S/C22H25N3O4S.C7H7NO2S/c1-2-3-6-19-23-13-17(12-22(30)18(21(28)29)5-4-11-24-22)25(19)14-15-7-9-16(10-8-15)20(26)27;1-10-7(9)5-3-2-4-8-6(5)11/h4-5,7-11,13,24,30H,2-3,6,12,14H2,1H3,(H,26,27)(H,28,29);2-4H,1H3,(H,8,11)