3-[2-azanylidene-6-(trifluoromethyloxy)-1,3-benzothiazol-3-yl]propanenitrile; ethanedioate

Systemtic Name: 3-[2-azanylidene-6-(trifluoromethyloxy)-1,3-benzothiazol-3-yl]propanenitrile; ethanedioate Openeye Name: 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile; oxalate CAS Name: 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile; oxalate IUPAC Name: 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile; oxalate Traditional Name: 3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propionitrile; oxalate Formula: C13H8F3N3O5S-2 MolecularWeight: 375.27993

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCC#N.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCC#N.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/C11H8F3N3OS.C2H2O4/c12-11(13,14)18-7-2-3-8-9(6-7)19-10(16)17(8)5-1-4-15;3-1(4)2(5)6/h2-3,6,16H,1,5H2;(H,3,4)(H,5,6)/p-2