[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-methylsulfanylbenzoate CAS Name: 4-(methylthio)benzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-methylsulfanylbenzoate Traditional Name: 4-(methylthio)benzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C19H18N2O3S2 MolecularWeight: 386.48782

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(C=C2)SC)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(C=C2)SC)C)SC#N

InChI

InChI=1S/C19H18N2O3S2/c1-12-8-16(26-11-20)9-13(2)18(12)21-17(22)10-24-19(23)14-4-6-15(25-3)7-5-14/h4-9H,10H2,1-3H3,(H,21,22)