[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 3-methyl-4-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)NCCCSC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)NCCCSC2=CC=CC=C2)[N+](=O)[O-]

InChI

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