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

Systemtic Name: 5-methylsulfanyl-2-[[6-[(4-methyl-2-sulfanylcarbonyl-phenyl)amino]-6-oxidanylidene-hexanoyl]amino]benzoic acid Openeye Name: 5-methylsulfanyl-2-[[6-(4-methyl-2-sulfanylcarbonyl-anilino)-6-oxo-hexanoyl]amino]benzoic acid CAS Name: 2-[[6-[2-[mercapto(oxo)methyl]-4-methylanilino]-1,6-dioxohexyl]amino]-5-(methylthio)benzoic acid IUPAC Name: 5-methylsulfanyl-2-[[6-(4-methyl-2-sulfanylcarbonylanilino)-6-oxohexanoyl]amino]benzoic acid Traditional Name: 2-[[6-keto-6-(4-methyl-2-thiocarboxy-anilino)hexanoyl]amino]-5-(methylthio)benzoic acid Formula: C22H24N2O5S2 MolecularWeight: 460.56636

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)SC)C(=O)O)C(=O)S

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)SC)C(=O)O)C(=O)S

InChI

InChI=1S/C22H24N2O5S2/c1-13-7-9-18(16(11-13)22(29)30)24-20(26)6-4-3-5-19(25)23-17-10-8-14(31-2)12-15(17)21(27)28/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)