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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(4-fluorophenyl)-4-oxidanylidene-butanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-(4-fluorophenyl)-4-oxo-butanoate CAS Name: 4-(4-fluorophenyl)-4-oxobutanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate Traditional Name: 4-(4-fluorophenyl)-4-keto-butyric acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H19FN2O4S MolecularWeight: 414.449963

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19FN2O4S/c1-13-9-17(29-12-23)10-14(2)21(13)24-19(26)11-28-20(27)8-7-18(25)15-3-5-16(22)6-4-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)