[2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C18H16N2O7S MolecularWeight: 404.39384

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C(=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C(=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N2O7S/c21-17(19-6-7-28-12-4-2-1-3-5-12)10-25-18(22)13-8-15-16(27-11-26-15)9-14(13)20(23)24/h1-5,8-9H,6-7,10-11H2,(H,19,21)