[1-(2-methylbut-3-yn-2-yl)-2-oxidanylidene-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate

Systemtic Name: [1-(2-methylbut-3-yn-2-yl)-2-oxidanylidene-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate Openeye Name: [1-(1,1-dimethylprop-2-ynyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexahydropyrimidin-4-yl] 2-methylbenzoate CAS Name: 2-methylbenzoic acid [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] ester IUPAC Name: [1-(2-methylbut-3-yn-2-yl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] 2-methylbenzoate Traditional Name: 2-methylbenzoic acid [1-(1,1-dimethylprop-2-ynyl)-2-keto-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexahydropyrimidin-4-yl] ester Formula: C20H19F3N4O3S MolecularWeight: 452.45007

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)OC2CCN(C(=O)N2C3=NN=C(S3)C(F)(F)F)C(C)(C)C#C

Isomeric SMILES

CC1=CC=CC=C1C(=O)OC2CCN(C(=O)N2C3=NN=C(S3)C(F)(F)F)C(C)(C)C#C

InChI

InChI=1S/C20H19F3N4O3S/c1-5-19(3,4)26-11-10-14(30-15(28)13-9-7-6-8-12(13)2)27(18(26)29)17-25-24-16(31-17)20(21,22)23/h1,6-9,14H,10-11H2,2-4H3