7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H9BrFN3OS — CID 46678180

IUPAC7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CNc2ccc(Br)cc2F)nc2sccn12
InChIInChI=1S/C13H9BrFN3OS/c14-8-1-2-11(10(15)5-8)16-7-9-6-12(19)18-3-4-20-13(18)17-9/h1-6,16H,7H2
InChIKeyXRXIVQLFWGVZLS-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.27
Rot. Bonds3

About 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46678180) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46678180
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC Name7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CNc2ccc(Br)cc2F)nc2sccn12
InChIInChI=1S/C13H9BrFN3OS/c14-8-1-2-11(10(15)5-8)16-7-9-6-12(19)18-3-4-20-13(18)17-9/h1-6,16H,7H2
InChIKeyXRXIVQLFWGVZLS-UHFFFAOYSA-N
XLogP3.27
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46678180) is 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CNc2ccc(Br)cc2F)nc2sccn12.
What is the InChIKey of 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XRXIVQLFWGVZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c14-8-1-2-11(10(15)5-8)16-7-9-6-12(19)18-3-4-20-13(18)17-9/h1-6,16H,7H2.
What are the key properties of 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 354.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46678180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).