2-[[4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid

Systemtic Name: 2-[[4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid Openeye Name: 2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid CAS Name: 2-[[4-(methylthio)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]pentanedioic acid IUPAC Name: 2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid Traditional Name: 2-[[2-(4-keto-1,2,3-benzotriazin-3-yl)-4-(methylthio)butanoyl]amino]glutaric acid Formula: C17H20N4O6S MolecularWeight: 408.4289

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CCC(=O)O)C(=O)O)N1C(=O)C2=CC=CC=C2N=N1

Isomeric SMILES

CSCCC(C(=O)NC(CCC(=O)O)C(=O)O)N1C(=O)C2=CC=CC=C2N=N1

InChI

InChI=1S/C17H20N4O6S/c1-28-9-8-13(15(24)18-12(17(26)27)6-7-14(22)23)21-16(25)10-4-2-3-5-11(10)19-20-21/h2-5,12-13H,6-9H2,1H3,(H,18,24)(H,22,23)(H,26,27)