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

C15H10BrF3N2OS — CID 118010827

IUPAC3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cc3cccc(C(F)(F)F)c3)cc(=O)n2c1Br
InChIInChI=1S/C15H10BrF3N2OS/c1-8-13(16)21-12(22)7-11(20-14(21)23-8)6-9-3-2-4-10(5-9)15(17,18)19/h2-5,7H,6H2,1H3
InChIKeyVEMNFIVLVQJJKX-UHFFFAOYSA-N
MW403.22 g/mol
LogP4.44
Rot. Bonds2

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

3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010827) has the molecular formula C15H10BrF3N2OS and a molecular weight of 403.22 g/mol. Its IUPAC name is 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010827
Molecular FormulaC15H10BrF3N2OS
Molecular Weight403.22 g/mol
Exact Mass401.96
IUPAC Name3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cc3cccc(C(F)(F)F)c3)cc(=O)n2c1Br
InChIInChI=1S/C15H10BrF3N2OS/c1-8-13(16)21-12(22)7-11(20-14(21)23-8)6-9-3-2-4-10(5-9)15(17,18)19/h2-5,7H,6H2,1H3
InChIKeyVEMNFIVLVQJJKX-UHFFFAOYSA-N
XLogP4.44
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010827) is 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cc3cccc(C(F)(F)F)c3)cc(=O)n2c1Br.
What is the InChIKey of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VEMNFIVLVQJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2OS/c1-8-13(16)21-12(22)7-11(20-14(21)23-8)6-9-3-2-4-10(5-9)15(17,18)19/h2-5,7H,6H2,1H3.
What are the key properties of 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 403.22 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).