[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 2-azanyl-4-nitro-benzoate

Systemtic Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 2-azanyl-4-nitro-benzoate Openeye Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxo-ethyl] 2-amino-4-nitro-benzoate CAS Name: 2-amino-4-nitrobenzoic acid [2-[2-[(4-chlorophenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate Traditional Name: 2-amino-4-nitro-benzoic acid [2-[2-[(4-chlorophenyl)thio]ethylamino]-2-keto-ethyl] ester Formula: C17H16ClN3O5S MolecularWeight: 409.84404

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1SCCNC(=O)COC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])N)Cl

Isomeric SMILES

C1=CC(=CC=C1SCCNC(=O)COC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])N)Cl

InChI

InChI=1S/C17H16ClN3O5S/c18-11-1-4-13(5-2-11)27-8-7-20-16(22)10-26-17(23)14-6-3-12(21(24)25)9-15(14)19/h1-6,9H,7-8,10,19H2,(H,20,22)