[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-nitrobenzoate

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-nitrobenzoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C18H16N4O5S MolecularWeight: 400.40844

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CN1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c1-20-10-16(27-17(23)12-5-4-6-13(9-12)21(24)25)22(26,11-20)18-19-14-7-2-3-8-15(14)28-18/h2-9,16H,10-11H2,1H3