[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 3-nitrobenzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 3-nitrobenzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N2O5S/c21-17(19-9-10-26-13-14-5-2-1-3-6-14)12-25-18(22)15-7-4-8-16(11-15)20(23)24/h1-8,11H,9-10,12-13H2,(H,19,21)