3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H10ClF3N4O3S — CID 118010696

IUPAC3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C(C)=O
InChIInChI=1S/C14H10ClF3N4O3S/c1-6(23)11-12(25-2)26-13-19-7(3-10(24)22(11)13)5-21-9(15)4-8(20-21)14(16,17)18/h3-4H,5H2,1-2H3
InChIKeyUIOLFYYLBGRJEM-UHFFFAOYSA-N
MW406.77 g/mol
LogP2.88
Rot. Bonds4

About 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010696) has the molecular formula C14H10ClF3N4O3S and a molecular weight of 406.77 g/mol. Its IUPAC name is 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010696
Molecular FormulaC14H10ClF3N4O3S
Molecular Weight406.77 g/mol
Exact Mass406.01
IUPAC Name3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C(C)=O
InChIInChI=1S/C14H10ClF3N4O3S/c1-6(23)11-12(25-2)26-13-19-7(3-10(24)22(11)13)5-21-9(15)4-8(20-21)14(16,17)18/h3-4H,5H2,1-2H3
InChIKeyUIOLFYYLBGRJEM-UHFFFAOYSA-N
XLogP2.88
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010696) is 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C(C)=O.
What is the InChIKey of 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UIOLFYYLBGRJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O3S/c1-6(23)11-12(25-2)26-13-19-7(3-10(24)22(11)13)5-21-9(15)4-8(20-21)14(16,17)18/h3-4H,5H2,1-2H3.
What are the key properties of 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 406.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methoxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).