[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

InChI

InChI=1S/C21H22N2O3S2/c1-14-4-6-17(7-5-14)27-9-8-20(25)26-12-19(24)23-21-15(2)10-18(28-13-22)11-16(21)3/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24)