[3-oxidanidyl-1-prop-2-ynyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 3-methylbenzoate

Systemtic Name: [3-oxidanidyl-1-prop-2-ynyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 3-methylbenzoate Openeye Name: [3-oxido-1-prop-2-ynyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 3-methylbenzoate CAS Name: 3-methylbenzoic acid [3-oxido-1-prop-2-ynyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-oxido-1-prop-2-ynyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 3-methylbenzoate Traditional Name: 3-methylbenzoic acid [3-oxido-1-propargyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] ester Formula: C17H15F3N4O3S MolecularWeight: 412.38621

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)C(F)(F)F)[O-])CC#C

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)C(F)(F)F)[O-])CC#C

InChI

InChI=1S/C17H15F3N4O3S/c1-3-7-23-9-13(27-14(25)12-6-4-5-11(2)8-12)24(26,10-23)16-22-21-15(28-16)17(18,19)20/h1,4-6,8,13H,7,9-10H2,2H3