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

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C18H18N2O5S2 MolecularWeight: 406.47592

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O5S2/c1-26-16-8-7-13(11-15(16)20(23)24)18(22)25-12-17(21)19-9-10-27-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21)