2-[(5-methyl-2-sulfanyl-benzimidazol-2-yl)methyl]pyridine-3,5-dicarboxylic acid

Systemtic Name: 2-[(5-methyl-2-sulfanyl-benzimidazol-2-yl)methyl]pyridine-3,5-dicarboxylic acid Openeye Name: 2-[(5-methyl-2-sulfanyl-benzimidazol-2-yl)methyl]pyridine-3,5-dicarboxylic acid CAS Name: 2-[(2-mercapto-5-methyl-2-benzimidazolyl)methyl]pyridine-3,5-dicarboxylic acid IUPAC Name: 2-[(5-methyl-2-sulfanylbenzimidazol-2-yl)methyl]pyridine-3,5-dicarboxylic acid Traditional Name: 2-[(2-mercapto-5-methyl-benzimidazol-2-yl)methyl]dinicotinic acid Formula: C16H13N3O4S MolecularWeight: 343.35712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=NC(N=C2C=C1)(CC3=C(C=C(C=N3)C(=O)O)C(=O)O)S

Isomeric SMILES

CC1=CC2=NC(N=C2C=C1)(CC3=C(C=C(C=N3)C(=O)O)C(=O)O)S

InChI

InChI=1S/C16H13N3O4S/c1-8-2-3-11-12(4-8)19-16(24,18-11)6-13-10(15(22)23)5-9(7-17-13)14(20)21/h2-5,7,24H,6H2,1H3,(H,20,21)(H,22,23)