[1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: [1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: [1-methyl-2-(3-nitroanilino)-2-oxo-ethyl] 3-(methylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(methylthio)methyl]-2-benzofurancarboxylic acid [1-(3-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(methylthio)methyl]coumarilic acid [2-keto-1-methyl-2-(3-nitroanilino)ethyl] ester Formula: C20H18N2O6S MolecularWeight: 414.43172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=C(C3=CC=CC=C3O2)CSC

Isomeric SMILES

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=C(C3=CC=CC=C3O2)CSC

InChI

InChI=1S/C20H18N2O6S/c1-12(19(23)21-13-6-5-7-14(10-13)22(25)26)27-20(24)18-16(11-29-2)15-8-3-4-9-17(15)28-18/h3-10,12H,11H2,1-2H3,(H,21,23)