[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 5-chloranyl-2-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 5-chloranyl-2-nitro-benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 5-chloro-2-nitro-benzoate CAS Name: 5-chloro-2-nitrobenzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate Traditional Name: 5-chloro-2-nitro-benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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