[2-oxidanylidene-2-(3-phenylpropylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylpropylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-(3-phenylpropylamino)ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(3-phenylpropylamino)ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O5S/c1-27-17-10-9-15(12-16(17)21(24)25)19(23)26-13-18(22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22)