(phenylmethyl) 3-ethanoylsulfanyl-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-thiadiazol-3-ium-2-carboxylate

Systemtic Name: (phenylmethyl) 3-ethanoylsulfanyl-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-thiadiazol-3-ium-2-carboxylate Openeye Name: benzyl 3-acetylsulfanyl-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-thiadiazol-3-ium-2-carboxylate CAS Name: 3-(acetylthio)-3-(1-oxopropyl)-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-thiadiazol-3-ium-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 3-acetylsulfanyl-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-thiadiazol-3-ium-2-carboxylate Traditional Name: 3-(acetylthio)-3-propionyl-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-thiadiazol-3-ium-2-carboxylic acid benzyl ester Formula: C22H20F3N2O4S2+ MolecularWeight: 497.53041

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)[N+]1(C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)OCC3=CC=CC=C3)SC(=O)C

Isomeric SMILES

CCC(=O)[N+]1(C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)OCC3=CC=CC=C3)SC(=O)C

InChI

InChI=1S/C22H20F3N2O4S2/c1-3-18(29)27(33-14(2)28)20(21(30)31-13-15-7-5-4-6-8-15)32-19(26-27)16-9-11-17(12-10-16)22(23,24)25/h4-12,20H,3,13H2,1-2H3/q+1