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

C9H9BrN2OS — CID 58111437

IUPAC7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(C(C)Br)cc(=O)n12
InChIInChI=1S/C9H9BrN2OS/c1-5-4-14-9-11-7(6(2)10)3-8(13)12(5)9/h3-4,6H,1-2H3
InChIKeyXOHWDJGQJHNKLV-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.52
Rot. Bonds1

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

7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 58111437) has the molecular formula C9H9BrN2OS and a molecular weight of 273.16 g/mol. Its IUPAC name is 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID58111437
Molecular FormulaC9H9BrN2OS
Molecular Weight273.16 g/mol
Exact Mass271.96
IUPAC Name7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(C(C)Br)cc(=O)n12
InChIInChI=1S/C9H9BrN2OS/c1-5-4-14-9-11-7(6(2)10)3-8(13)12(5)9/h3-4,6H,1-2H3
InChIKeyXOHWDJGQJHNKLV-UHFFFAOYSA-N
XLogP2.52
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 58111437) is 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(C(C)Br)cc(=O)n12.
What is the InChIKey of 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XOHWDJGQJHNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2OS/c1-5-4-14-9-11-7(6(2)10)3-8(13)12(5)9/h3-4,6H,1-2H3.
What are the key properties of 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 273.16 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 58111437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).