4-bromo-3-(1-bromoethyl)-1,2-thiazole

C5H5Br2NS — CID 20550069

IUPAC4-bromo-3-(1-bromoethyl)-1,2-thiazole
SMILESCC(Br)c1nscc1Br
InChIInChI=1S/C5H5Br2NS/c1-3(6)5-4(7)2-9-8-5/h2-3H,1H3
InChIKeyXWTVTUGCNJNSSQ-UHFFFAOYSA-N
MW270.98 g/mol
LogP3.36
Rot. Bonds1

About 4-bromo-3-(1-bromoethyl)-1,2-thiazole

4-bromo-3-(1-bromoethyl)-1,2-thiazole (PubChem CID 20550069) has the molecular formula C5H5Br2NS and a molecular weight of 270.98 g/mol. Its IUPAC name is 4-bromo-3-(1-bromoethyl)-1,2-thiazole.

Molecular Properties

Compound Name4-bromo-3-(1-bromoethyl)-1,2-thiazole
PubChem CID20550069
Molecular FormulaC5H5Br2NS
Molecular Weight270.98 g/mol
Exact Mass268.85
IUPAC Name4-bromo-3-(1-bromoethyl)-1,2-thiazole
SMILESCC(Br)c1nscc1Br
InChIInChI=1S/C5H5Br2NS/c1-3(6)5-4(7)2-9-8-5/h2-3H,1H3
InChIKeyXWTVTUGCNJNSSQ-UHFFFAOYSA-N
XLogP3.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.98
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(1-bromoethyl)-1,2-thiazole 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 4-bromo-3-(1-bromoethyl)-1,2-thiazole?
The IUPAC name of 4-bromo-3-(1-bromoethyl)-1,2-thiazole (CID 20550069) is 4-bromo-3-(1-bromoethyl)-1,2-thiazole.
What is the SMILES notation for 4-bromo-3-(1-bromoethyl)-1,2-thiazole?
The canonical SMILES for 4-bromo-3-(1-bromoethyl)-1,2-thiazole is CC(Br)c1nscc1Br.
What is the InChIKey of 4-bromo-3-(1-bromoethyl)-1,2-thiazole?
The InChIKey is XWTVTUGCNJNSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2NS/c1-3(6)5-4(7)2-9-8-5/h2-3H,1H3.
What are the key properties of 4-bromo-3-(1-bromoethyl)-1,2-thiazole?
4-bromo-3-(1-bromoethyl)-1,2-thiazole has a molecular weight of 270.98 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-bromoethyl)-1,2-thiazole is sourced from PubChem (CID 20550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).