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

Systemtic Name: 3-ethanoylsulfanyl-2-(phenylmethyl)-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-3-ium-2-carboxylate Openeye Name: 3-acetylsulfanyl-2-benzyl-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-3-ium-2-carboxylate CAS Name: 3-(acetylthio)-3-(1-oxopropyl)-2-(phenylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-3-ium-2-carboxylate IUPAC Name: 3-acetylsulfanyl-2-benzyl-3-propanoyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-3-ium-2-carboxylate Traditional Name: 3-(acetylthio)-2-benzyl-3-propionyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-3-ium-2-carboxylate Formula: C22H19F3N2O4S2 MolecularWeight: 496.52247

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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)(CC3=CC=CC=C3)C(=O)[O-])SC(=O)C

Isomeric SMILES

CCC(=O)[N+]1(C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)(CC3=CC=CC=C3)C(=O)[O-])SC(=O)C

InChI

InChI=1S/C22H19F3N2O4S2/c1-3-18(29)27(33-14(2)28)21(20(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/h4-12H,3,13H2,1-2H3