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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (2R)-2-phenoxybutanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (2R)-2-phenoxybutanoate CAS Name: (2R)-2-phenoxybutanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate Traditional Name: (2R)-2-phenoxybutyric acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OCC(=O)NC1=C(C=C(C=C1C)SC#N)C)OC2=CC=CC=C2

Isomeric SMILES

CC[C@H](C(=O)OCC(=O)NC1=C(C=C(C=C1C)SC#N)C)OC2=CC=CC=C2

InChI

InChI=1S/C21H22N2O4S/c1-4-18(27-16-8-6-5-7-9-16)21(25)26-12-19(24)23-20-14(2)10-17(28-13-22)11-15(20)3/h5-11,18H,4,12H2,1-3H3,(H,23,24)/t18-/m1/s1