[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-(4-phenyl-1-piperazinyl)ethyl] ester IUPAC Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5S/c1-29-18-8-7-15(13-17(18)23(26)27)20(25)28-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3