[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,5-dimethoxyphenyl)propanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,5-dimethoxyphenyl)propanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-(3,5-dimethoxyphenyl)propanoate CAS Name: 3-(3,5-dimethoxyphenyl)propanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate Traditional Name: 3-(3,5-dimethoxyphenyl)propionic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCC2=CC(=CC(=C2)OC)OC

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCC2=CC(=CC(=C2)OC)OC

InChI

InChI=1S/C21H22N2O5S/c1-14-8-18(29-13-22)5-6-19(14)23-20(24)12-28-21(25)7-4-15-9-16(26-2)11-17(10-15)27-3/h5-6,8-11H,4,7,12H2,1-3H3,(H,23,24)