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

Systemtic Name: methyl 3-nitro-4-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]sulfanyl-benzoate Openeye Name: methyl 4-[2-(benzylamino)-2-oxo-ethyl]sulfanyl-3-nitro-benzoate CAS Name: 3-nitro-4-[[2-oxo-2-[(phenylmethyl)amino]ethyl]thio]benzoic acid methyl ester IUPAC Name: methyl 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate Traditional Name: 4-[[2-(benzylamino)-2-keto-ethyl]thio]-3-nitro-benzoic acid methyl ester Formula: C17H16N2O5S MolecularWeight: 360.38434

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)SCC(=O)NCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)SCC(=O)NCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C17H16N2O5S/c1-24-17(21)13-7-8-15(14(9-13)19(22)23)25-11-16(20)18-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,18,20)