[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-(4-cyanophenoxy)propanoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-(4-cyanophenoxy)propanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2S)-2-(4-cyanophenoxy)propanoate CAS Name: (2S)-2-(4-cyanophenoxy)propanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate Traditional Name: (2S)-2-(4-cyanophenoxy)propionic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C(C)OC2=CC=C(C=C2)C#N)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)[C@H](C)OC2=CC=C(C=C2)C#N)C)SC#N

InChI

InChI=1S/C21H19N3O4S/c1-13-8-18(29-12-23)9-14(2)20(13)24-19(25)11-27-21(26)15(3)28-17-6-4-16(10-22)5-7-17/h4-9,15H,11H2,1-3H3,(H,24,25)/t15-/m0/s1