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

C11H4BrCl2F3N4OS — CID 118010290

IUPAC3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(Cl)c(Br)n12
InChIInChI=1S/C11H4BrCl2F3N4OS/c12-8-9(14)23-10-18-4(1-7(22)21(8)10)3-20-6(13)2-5(19-20)11(15,16)17/h1-2H,3H2
InChIKeyWXKQWTPAQXYLRQ-UHFFFAOYSA-N
MW448.05 g/mol
LogP4.09
Rot. Bonds2

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

3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010290) has the molecular formula C11H4BrCl2F3N4OS and a molecular weight of 448.05 g/mol. Its IUPAC name is 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010290
Molecular FormulaC11H4BrCl2F3N4OS
Molecular Weight448.05 g/mol
Exact Mass445.86
IUPAC Name3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(Cl)c(Br)n12
InChIInChI=1S/C11H4BrCl2F3N4OS/c12-8-9(14)23-10-18-4(1-7(22)21(8)10)3-20-6(13)2-5(19-20)11(15,16)17/h1-2H,3H2
InChIKeyWXKQWTPAQXYLRQ-UHFFFAOYSA-N
XLogP4.09
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.05
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010290) is 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(Cl)c(Br)n12.
What is the InChIKey of 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WXKQWTPAQXYLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrCl2F3N4OS/c12-8-9(14)23-10-18-4(1-7(22)21(8)10)3-20-6(13)2-5(19-20)11(15,16)17/h1-2H,3H2.
What are the key properties of 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 448.05 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).