6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C7H4BrClN2OS — CID 13232921

IUPAC6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(Br)c(CCl)nc2sccn12
InChIInChI=1S/C7H4BrClN2OS/c8-5-4(3-9)10-7-11(6(5)12)1-2-13-7/h1-2H,3H2
InChIKeyWICNINLGRDCYDD-UHFFFAOYSA-N
MW279.55 g/mol
LogP2.26
Rot. Bonds1

About 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13232921) has the molecular formula C7H4BrClN2OS and a molecular weight of 279.55 g/mol. Its IUPAC name is 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID13232921
Molecular FormulaC7H4BrClN2OS
Molecular Weight279.55 g/mol
Exact Mass277.89
IUPAC Name6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1c(Br)c(CCl)nc2sccn12
InChIInChI=1S/C7H4BrClN2OS/c8-5-4(3-9)10-7-11(6(5)12)1-2-13-7/h1-2H,3H2
InChIKeyWICNINLGRDCYDD-UHFFFAOYSA-N
XLogP2.26
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 13232921) is 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1c(Br)c(CCl)nc2sccn12.
What is the InChIKey of 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WICNINLGRDCYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClN2OS/c8-5-4(3-9)10-7-11(6(5)12)1-2-13-7/h1-2H,3H2.
What are the key properties of 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 279.55 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(chloromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13232921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).