[3-(5-butylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate

Systemtic Name: [3-(5-butylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate Openeye Name: [3-(5-butylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate CAS Name: 4-(trifluoromethyl)benzoic acid [3-(5-butylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-butylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate Traditional Name: 4-(trifluoromethyl)benzoic acid [3-(5-butylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C18H21F3N4O4S2 MolecularWeight: 478.50895

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)C1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=C(C=C3)C(F)(F)F)C)[O-]

Isomeric SMILES

CCCCS(=O)C1=NN=C(S1)[N+]2(CN(CC2OC(=O)C3=CC=C(C=C3)C(F)(F)F)C)[O-]

InChI

InChI=1S/C18H21F3N4O4S2/c1-3-4-9-31(28)17-23-22-16(30-17)25(27)11-24(2)10-14(25)29-15(26)12-5-7-13(8-6-12)18(19,20)21/h5-8,14H,3-4,9-11H2,1-2H3