2-[2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylethanoylamino]ethanoate

Systemtic Name: 2-[2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylethanoylamino]ethanoate Openeye Name: 2-[[2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylacetyl]amino]acetate CAS Name: 2-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridin-1-iumyl]thio]-1-oxoethyl]amino]acetate IUPAC Name: 2-[[2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylacetyl]amino]acetate Traditional Name: 2-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]thio]acetyl]amino]acetate Formula: C17H12F3N3O3S MolecularWeight: 395.35569

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NCC(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NCC(=O)[O-]

InChI

InChI=1S/C17H12F3N3O3S/c18-17(19,20)12-6-13(10-4-2-1-3-5-10)23-16(11(12)7-21)27-9-14(24)22-8-15(25)26/h1-6H,8-9H2,(H,22,24)(H,25,26)