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

C13H9ClFN3OS — CID 47123630

IUPAC7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CNc2cccc(Cl)c2F)nc2sccn12
InChIInChI=1S/C13H9ClFN3OS/c14-9-2-1-3-10(12(9)15)16-7-8-6-11(19)18-4-5-20-13(18)17-8/h1-6,16H,7H2
InChIKeyDCIHDYUFMJBFNT-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.16
Rot. Bonds3

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

7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47123630) has the molecular formula C13H9ClFN3OS and a molecular weight of 309.75 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47123630
Molecular FormulaC13H9ClFN3OS
Molecular Weight309.75 g/mol
Exact Mass309.01
IUPAC Name7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CNc2cccc(Cl)c2F)nc2sccn12
InChIInChI=1S/C13H9ClFN3OS/c14-9-2-1-3-10(12(9)15)16-7-8-6-11(19)18-4-5-20-13(18)17-8/h1-6,16H,7H2
InChIKeyDCIHDYUFMJBFNT-UHFFFAOYSA-N
XLogP3.16
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47123630) is 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CNc2cccc(Cl)c2F)nc2sccn12.
What is the InChIKey of 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DCIHDYUFMJBFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3OS/c14-9-2-1-3-10(12(9)15)16-7-8-6-11(19)18-4-5-20-13(18)17-8/h1-6,16H,7H2.
What are the key properties of 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 309.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47123630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).