[2-oxidanylidene-2-[(4-piperidin-1-ylphenyl)amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[(4-piperidin-1-ylphenyl)amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-[4-(1-piperidyl)anilino]ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[4-(1-piperidinyl)anilino]ethyl] ester IUPAC Name: [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(4-piperidinoanilino)ethyl] ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5S/c1-30-19-10-5-15(13-18(19)24(27)28)21(26)29-14-20(25)22-16-6-8-17(9-7-16)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,25)