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

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 2-chloranyl-4-nitro-benzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-chloro-4-nitro-benzoate CAS Name: 2-chloro-4-nitrobenzoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-chloro-4-nitrobenzoate Traditional Name: 2-chloro-4-nitro-benzoic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SCCCNC(=O)COC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

C1=CC=C(C=C1)SCCCNC(=O)COC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H17ClN2O5S/c19-16-11-13(21(24)25)7-8-15(16)18(23)26-12-17(22)20-9-4-10-27-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12H2,(H,20,22)