2-[[6-[(2-carboxy-4-methylsulfanyl-phenyl)amino]-6-oxidanylidene-hexanoyl]amino]-5-methylsulfanyl-benzoic acid

Systemtic Name: 2-[[6-[(2-carboxy-4-methylsulfanyl-phenyl)amino]-6-oxidanylidene-hexanoyl]amino]-5-methylsulfanyl-benzoic acid Openeye Name: 2-[[6-(2-carboxy-4-methylsulfanyl-anilino)-6-oxo-hexanoyl]amino]-5-methylsulfanyl-benzoic acid CAS Name: 2-[[6-[2-carboxy-4-(methylthio)anilino]-1,6-dioxohexyl]amino]-5-(methylthio)benzoic acid IUPAC Name: 2-[[6-(2-carboxy-4-methylsulfanylanilino)-6-oxohexanoyl]amino]-5-methylsulfanylbenzoic acid Traditional Name: 2-[[6-[2-carboxy-4-(methylthio)anilino]-6-keto-hexanoyl]amino]-5-(methylthio)benzoic acid Formula: C22H24N2O6S2 MolecularWeight: 476.56576

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)SC)C(=O)O)C(=O)O

Isomeric SMILES

CSC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)SC)C(=O)O)C(=O)O

InChI

InChI=1S/C22H24N2O6S2/c1-31-13-7-9-17(15(11-13)21(27)28)23-19(25)5-3-4-6-20(26)24-18-10-8-14(32-2)12-16(18)22(29)30/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)