[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [2-oxo-2-(4-phenyl-1-piperazinyl)ethyl] ester IUPAC Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester Formula: C22H25BrN2O3S MolecularWeight: 477.4145

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=C3

InChI

InChI=1S/C22H25BrN2O3S/c1-16-13-20(17(2)12-19(16)23)29-15-22(27)28-14-21(26)25-10-8-24(9-11-25)18-6-4-3-5-7-18/h3-7,12-13H,8-11,14-15H2,1-2H3