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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)SCC(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)SCC(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]

InChI

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