[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-[4-(4-nitrophenyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-keto-2-[4-(4-nitrophenyl)piperazino]ethyl] ester Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5S/c1-17-2-8-20(9-3-17)31-15-10-22(27)30-16-21(26)24-13-11-23(12-14-24)18-4-6-19(7-5-18)25(28)29/h2-9H,10-16H2,1H3