ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C9H6F3N3O3S — CID 626183

IUPACethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C9H6F3N3O3S/c1-2-18-6(17)4-3-5(16)13-8-15(4)14-7(19-8)9(10,11)12/h3H,2H2,1H3
InChIKeyDQKKSABMYSEKLC-UHFFFAOYSA-N
MW293.23 g/mol
LogP1.35
Rot. Bonds2

About ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 626183) has the molecular formula C9H6F3N3O3S and a molecular weight of 293.23 g/mol. Its IUPAC name is ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID626183
Molecular FormulaC9H6F3N3O3S
Molecular Weight293.23 g/mol
Exact Mass293.01
IUPAC Nameethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C9H6F3N3O3S/c1-2-18-6(17)4-3-5(16)13-8-15(4)14-7(19-8)9(10,11)12/h3H,2H2,1H3
InChIKeyDQKKSABMYSEKLC-UHFFFAOYSA-N
XLogP1.35
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 626183) is ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(C(F)(F)F)nn12.
What is the InChIKey of ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is DQKKSABMYSEKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3S/c1-2-18-6(17)4-3-5(16)13-8-15(4)14-7(19-8)9(10,11)12/h3H,2H2,1H3.
What are the key properties of ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 293.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 626183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).