[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C20H19BrN2O3S MolecularWeight: 447.34546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)N(CC#N)C2=CC=CC=C2

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)N(CC#N)C2=CC=CC=C2

InChI

InChI=1S/C20H19BrN2O3S/c1-14-11-18(15(2)10-17(14)21)27-13-20(25)26-12-19(24)23(9-8-22)16-6-4-3-5-7-16/h3-7,10-11H,9,12-13H2,1-2H3