methyl 3-nitro-4-[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethoxy]benzoate

Systemtic Name: methyl 3-nitro-4-[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethoxy]benzoate Openeye Name: methyl 4-[2-(2-benzylsulfanylethylamino)-2-oxo-ethoxy]-3-nitro-benzoate CAS Name: 3-nitro-4-[2-oxo-2-[2-(phenylmethylthio)ethylamino]ethoxy]benzoic acid methyl ester IUPAC Name: methyl 4-[2-(2-benzylsulfanylethylamino)-2-oxoethoxy]-3-nitrobenzoate Traditional Name: 4-[2-[2-(benzylthio)ethylamino]-2-keto-ethoxy]-3-nitro-benzoic acid methyl ester Formula: C19H20N2O6S MolecularWeight: 404.4369

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O6S/c1-26-19(23)15-7-8-17(16(11-15)21(24)25)27-12-18(22)20-9-10-28-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)