7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

C11H9ClF3N3O2S — CID 118010370

IUPAC7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C(F)(F)F)sc2nc(CCl)cc(=O)n12
InChIInChI=1S/C11H9ClF3N3O2S/c1-2-16-9(20)7-8(11(13,14)15)21-10-17-5(4-12)3-6(19)18(7)10/h3H,2,4H2,1H3,(H,16,20)
InChIKeyZNUZDJDDCXMMDG-UHFFFAOYSA-N
MW339.73 g/mol
LogP2.26
Rot. Bonds3

About 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118010370) has the molecular formula C11H9ClF3N3O2S and a molecular weight of 339.73 g/mol. Its IUPAC name is 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118010370
Molecular FormulaC11H9ClF3N3O2S
Molecular Weight339.73 g/mol
Exact Mass339.01
IUPAC Name7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C(F)(F)F)sc2nc(CCl)cc(=O)n12
InChIInChI=1S/C11H9ClF3N3O2S/c1-2-16-9(20)7-8(11(13,14)15)21-10-17-5(4-12)3-6(19)18(7)10/h3H,2,4H2,1H3,(H,16,20)
InChIKeyZNUZDJDDCXMMDG-UHFFFAOYSA-N
XLogP2.26
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118010370) is 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(C(F)(F)F)sc2nc(CCl)cc(=O)n12.
What is the InChIKey of 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is ZNUZDJDDCXMMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O2S/c1-2-16-9(20)7-8(11(13,14)15)21-10-17-5(4-12)3-6(19)18(7)10/h3H,2,4H2,1H3,(H,16,20).
What are the key properties of 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 339.73 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-N-ethyl-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118010370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).