[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

Systemtic Name: [2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate Openeye Name: [2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl] 2-(p-tolylsulfanyl)pyridine-3-carboxylate CAS Name: 2-[(4-methylphenyl)thio]-3-pyridinecarboxylic acid [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate Traditional Name: 2-(p-tolylthio)nicotinic acid [2-(1,3-benzodioxol-5-yl)-2-keto-ethyl] ester Formula: C22H17NO5S MolecularWeight: 407.43908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H17NO5S/c1-14-4-7-16(8-5-14)29-21-17(3-2-10-23-21)22(25)26-12-18(24)15-6-9-19-20(11-15)28-13-27-19/h2-11H,12-13H2,1H3