[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 7-chloranyl-1,3-benzodioxole-5-carboxylate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 7-chloranyl-1,3-benzodioxole-5-carboxylate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate CAS Name: 7-chloro-1,3-benzodioxole-5-carboxylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate Traditional Name: 7-chloro-piperonylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C19H16ClNO6S MolecularWeight: 421.85144

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=CC3=C(C(=C2)Cl)OCO3)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=CC3=C(C(=C2)Cl)OCO3)SC

InChI

InChI=1S/C19H16ClNO6S/c1-10(22)21-14-6-11(3-4-17(14)28-2)15(23)8-25-19(24)12-5-13(20)18-16(7-12)26-9-27-18/h3-7H,8-9H2,1-2H3,(H,21,22)