(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 2-[(3-methylphenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 2-[(3-methylphenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(3-methylphenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 4-(methylthio)-2-(m-toluoylamino)butyric acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC(CCSC)C(=O)OCN2C(=O)C3=CC=CC=C3N=N2

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC(CCSC)C(=O)OCN2C(=O)C3=CC=CC=C3N=N2

InChI

InChI=1S/C21H22N4O4S/c1-14-6-5-7-15(12-14)19(26)22-18(10-11-30-2)21(28)29-13-25-20(27)16-8-3-4-9-17(16)23-24-25/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,26)