[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C20H20N2O3S2 MolecularWeight: 400.5144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=C(C=C2)SC#N)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=C(C=C2)SC#N)C

InChI

InChI=1S/C20H20N2O3S2/c1-14-3-5-16(6-4-14)26-10-9-20(24)25-12-19(23)22-18-8-7-17(27-13-21)11-15(18)2/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)