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

C9H3ClF6N2OS — CID 10735637

IUPAC7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)Cl)nc2sccn12
InChIInChI=1S/C9H3ClF6N2OS/c10-9(15,16)8(13,14)7(11,12)4-3-5(19)18-1-2-20-6(18)17-4/h1-3H
InChIKeyHWIALWFCXFXLPI-UHFFFAOYSA-N
MW336.64 g/mol
LogP3.31
Rot. Bonds3

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

7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 10735637) has the molecular formula C9H3ClF6N2OS and a molecular weight of 336.64 g/mol. Its IUPAC name is 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID10735637
Molecular FormulaC9H3ClF6N2OS
Molecular Weight336.64 g/mol
Exact Mass335.96
IUPAC Name7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)Cl)nc2sccn12
InChIInChI=1S/C9H3ClF6N2OS/c10-9(15,16)8(13,14)7(11,12)4-3-5(19)18-1-2-20-6(18)17-4/h1-3H
InChIKeyHWIALWFCXFXLPI-UHFFFAOYSA-N
XLogP3.31
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.64
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 10735637) is 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)Cl)nc2sccn12.
What is the InChIKey of 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HWIALWFCXFXLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF6N2OS/c10-9(15,16)8(13,14)7(11,12)4-3-5(19)18-1-2-20-6(18)17-4/h1-3H.
What are the key properties of 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 336.64 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 10735637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).