methyl 3-nitro-4-[2-oxidanylidene-2-(phenethylamino)ethyl]sulfanyl-benzoate

Systemtic Name: methyl 3-nitro-4-[2-oxidanylidene-2-(phenethylamino)ethyl]sulfanyl-benzoate Openeye Name: methyl 3-nitro-4-[2-oxo-2-(phenethylamino)ethyl]sulfanyl-benzoate CAS Name: 3-nitro-4-[[2-oxo-2-(phenethylamino)ethyl]thio]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-[2-oxo-2-(phenethylamino)ethyl]sulfanylbenzoate Traditional Name: 4-[[2-keto-2-(phenethylamino)ethyl]thio]-3-nitro-benzoic acid methyl ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)SCC(=O)NCCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)SCC(=O)NCCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O5S/c1-25-18(22)14-7-8-16(15(11-14)20(23)24)26-12-17(21)19-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,19,21)