4-[bis(carboxymethyl)amino]-2-(carboxymethyl)-3-cyano-5-sulfanylcarbonyl-benzoic acid

Systemtic Name: 4-[bis(carboxymethyl)amino]-2-(carboxymethyl)-3-cyano-5-sulfanylcarbonyl-benzoic acid Openeye Name: 4-[bis(carboxymethyl)amino]-2-(carboxymethyl)-3-cyano-5-sulfanylcarbonyl-benzoic acid CAS Name: 4-[bis(carboxymethyl)amino]-2-(carboxymethyl)-3-cyano-5-[mercapto(oxo)methyl]benzoic acid IUPAC Name: 4-[bis(carboxymethyl)amino]-2-(carboxymethyl)-3-cyano-5-sulfanylcarbonylbenzoic acid Traditional Name: 4-[bis(carboxymethyl)amino]-2-(carboxymethyl)-3-cyano-5-thiocarboxy-benzoic acid Formula: C15H12N2O9S MolecularWeight: 396.32878

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=C(C(=C1C(=O)S)N(CC(=O)O)CC(=O)O)C#N)CC(=O)O)C(=O)O

Isomeric SMILES

C1=C(C(=C(C(=C1C(=O)S)N(CC(=O)O)CC(=O)O)C#N)CC(=O)O)C(=O)O

InChI

InChI=1S/C15H12N2O9S/c16-3-9-6(2-10(18)19)7(14(24)25)1-8(15(26)27)13(9)17(4-11(20)21)5-12(22)23/h1H,2,4-5H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)