[2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate

Systemtic Name: [2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate Openeye Name: [2-(4-methylsulfanylphenyl)-2-oxo-ethyl] 2-(2-hydroxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-hydroxyethylamino)-5-nitrobenzoic acid [2-[4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-hydroxyethylamino)-5-nitro-benzoic acid [2-keto-2-[4-(methylthio)phenyl]ethyl] ester Formula: C18H18N2O6S MolecularWeight: 390.41032

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCCO

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCCO

InChI

InChI=1S/C18H18N2O6S/c1-27-14-5-2-12(3-6-14)17(22)11-26-18(23)15-10-13(20(24)25)4-7-16(15)19-8-9-21/h2-7,10,19,21H,8-9,11H2,1H3