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

C11H7BrCl2N4OS — CID 118010506

IUPAC3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(Cl)cc3Cl)cc(=O)n2c1Br
InChIInChI=1S/C11H7BrCl2N4OS/c1-5-10(12)18-9(19)2-6(15-11(18)20-5)4-17-8(14)3-7(13)16-17/h2-3H,4H2,1H3
InChIKeyKSOSTKBOPRHTSF-UHFFFAOYSA-N
MW394.08 g/mol
LogP3.38
Rot. Bonds2

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

3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010506) has the molecular formula C11H7BrCl2N4OS and a molecular weight of 394.08 g/mol. Its IUPAC name is 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010506
Molecular FormulaC11H7BrCl2N4OS
Molecular Weight394.08 g/mol
Exact Mass391.89
IUPAC Name3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cn3nc(Cl)cc3Cl)cc(=O)n2c1Br
InChIInChI=1S/C11H7BrCl2N4OS/c1-5-10(12)18-9(19)2-6(15-11(18)20-5)4-17-8(14)3-7(13)16-17/h2-3H,4H2,1H3
InChIKeyKSOSTKBOPRHTSF-UHFFFAOYSA-N
XLogP3.38
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.08
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010506) is 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cn3nc(Cl)cc3Cl)cc(=O)n2c1Br.
What is the InChIKey of 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KSOSTKBOPRHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2N4OS/c1-5-10(12)18-9(19)2-6(15-11(18)20-5)4-17-8(14)3-7(13)16-17/h2-3H,4H2,1H3.
What are the key properties of 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 394.08 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[(3,5-dichloropyrazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).