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

Systemtic Name: 2-[[4-methylsulfanyl-2-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanedioic acid Openeye Name: 2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanedioic acid CAS Name: 2-[[4-(methylthio)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]butanedioic acid IUPAC Name: 2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]butanedioic acid Traditional Name: 2-[[2-(4-keto-1,2,3-benzotriazin-3-yl)-4-(methylthio)butanoyl]amino]succinic acid Formula: C16H18N4O6S MolecularWeight: 394.40232

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H18N4O6S/c1-27-7-6-12(14(23)17-11(16(25)26)8-13(21)22)20-15(24)9-4-2-3-5-10(9)18-19-20/h2-5,11-12H,6-8H2,1H3,(H,17,23)(H,21,22)(H,25,26)