4-[1-(1H-benzimidazol-2-ylsulfanyl)-2-carboxy-4-oxidanyl-4-oxidanylidene-butyl]benzene-1,3-dicarboxylic acid

Systemtic Name: 4-[1-(1H-benzimidazol-2-ylsulfanyl)-2-carboxy-4-oxidanyl-4-oxidanylidene-butyl]benzene-1,3-dicarboxylic acid Openeye Name: 4-[1-(1H-benzimidazol-2-ylsulfanyl)-2-carboxy-4-hydroxy-4-oxo-butyl]benzene-1,3-dicarboxylic acid CAS Name: 4-[1-(1H-benzimidazol-2-ylthio)-2-carboxy-4-hydroxy-4-oxobutyl]benzene-1,3-dicarboxylic acid IUPAC Name: 4-[1-(1H-benzimidazol-2-ylsulfanyl)-2-carboxy-4-hydroxy-4-oxobutyl]benzene-1,3-dicarboxylic acid Traditional Name: 4-[1-(1H-benzimidazol-2-ylthio)-2-carboxy-4-hydroxy-4-keto-butyl]isophthalic acid Formula: C20H16N2O8S MolecularWeight: 444.41464

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)SC(C3=C(C=C(C=C3)C(=O)O)C(=O)O)C(CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)SC(C3=C(C=C(C=C3)C(=O)O)C(=O)O)C(CC(=O)O)C(=O)O

InChI

InChI=1S/C20H16N2O8S/c23-15(24)8-12(19(29)30)16(31-20-21-13-3-1-2-4-14(13)22-20)10-6-5-9(17(25)26)7-11(10)18(27)28/h1-7,12,16H,8H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)