[1-[[1,1-bis(oxidanylidene)thiolan-3-yl]-ethyl-amino]-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate

Systemtic Name: [1-[[1,1-bis(oxidanylidene)thiolan-3-yl]-ethyl-amino]-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[(1,1-dioxothiolan-3-yl)-ethyl-amino]-1-methyl-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [1-[(1,1-dioxo-3-thiolanyl)-ethylamino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[(1,1-diketothiolan-3-yl)-ethyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C17H22N2O7S MolecularWeight: 398.43078

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1CCS(=O)(=O)C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C

Isomeric SMILES

CCN(C1CCS(=O)(=O)C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C

InChI

InChI=1S/C17H22N2O7S/c1-4-18(14-7-8-27(24,25)10-14)16(20)12(3)26-17(21)13-5-6-15(19(22)23)11(2)9-13/h5-6,9,12,14H,4,7-8,10H2,1-3H3