(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(p-tolylsulfanyl)pyridine-3-carboxylate CAS Name: 2-[(4-methylphenyl)thio]-3-pyridinecarboxylic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate Traditional Name: 2-(p-tolylthio)nicotinic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H16N4O3S MolecularWeight: 404.44174

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H16N4O3S/c1-14-8-10-15(11-9-14)29-19-17(6-4-12-22-19)21(27)28-13-25-20(26)16-5-2-3-7-18(16)23-24-25/h2-12H,13H2,1H3