[1-[[1,1-bis(oxidanylidene)thiolan-3-yl]-ethyl-amino]-1-oxidanylidene-propan-2-yl] 2-azanyl-5-nitro-benzoate

Systemtic Name: [1-[[1,1-bis(oxidanylidene)thiolan-3-yl]-ethyl-amino]-1-oxidanylidene-propan-2-yl] 2-azanyl-5-nitro-benzoate Openeye Name: [2-[(1,1-dioxothiolan-3-yl)-ethyl-amino]-1-methyl-2-oxo-ethyl] 2-amino-5-nitro-benzoate CAS Name: 2-amino-5-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] 2-amino-5-nitrobenzoate Traditional Name: 2-amino-5-nitro-benzoic acid [2-[(1,1-diketothiolan-3-yl)-ethyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C16H21N3O7S MolecularWeight: 399.41884

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21N3O7S/c1-3-18(12-6-7-27(24,25)9-12)15(20)10(2)26-16(21)13-8-11(19(22)23)4-5-14(13)17/h4-5,8,10,12H,3,6-7,9,17H2,1-2H3