ethyl 2-[[7-nitro-3-oxidanidyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-yl]carbonylamino]ethanoate

Systemtic Name: ethyl 2-[[7-nitro-3-oxidanidyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-yl]carbonylamino]ethanoate Openeye Name: ethyl 2-[[7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carbonyl]amino]acetate CAS Name: 2-[[[7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-yl]-oxomethyl]amino]acetic acid ethyl ester IUPAC Name: ethyl 2-[[7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carbonyl]amino]acetate Traditional Name: 2-[[7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carbonyl]amino]acetic acid ethyl ester Formula: C13H10F3N3O6S MolecularWeight: 393.29521

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CNC(=O)C1=[N+](C2=C(S1)C(=CC(=C2)C(F)(F)F)[N+](=O)[O-])[O-]

Isomeric SMILES

CCOC(=O)CNC(=O)C1=[N+](C2=C(S1)C(=CC(=C2)C(F)(F)F)[N+](=O)[O-])[O-]

InChI

InChI=1S/C13H10F3N3O6S/c1-2-25-9(20)5-17-11(21)12-18(22)7-3-6(13(14,15)16)4-8(19(23)24)10(7)26-12/h3-4H,2,5H2,1H3,(H,17,21)