3-(5-bromo-1,3-thiazol-2-yl)butanoic acid

C7H8BrNO2S — CID 83693240

IUPAC3-(5-bromo-1,3-thiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncc(Br)s1
InChIInChI=1S/C7H8BrNO2S/c1-4(2-6(10)11)7-9-3-5(8)12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCGLDICRAMSKHJT-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.48
Rot. Bonds3

About 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid

3-(5-bromo-1,3-thiazol-2-yl)butanoic acid (PubChem CID 83693240) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-thiazol-2-yl)butanoic acid
PubChem CID83693240
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name3-(5-bromo-1,3-thiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncc(Br)s1
InChIInChI=1S/C7H8BrNO2S/c1-4(2-6(10)11)7-9-3-5(8)12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCGLDICRAMSKHJT-UHFFFAOYSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid 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 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid (CID 83693240) is 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid is CC(CC(=O)O)c1ncc(Br)s1.
What is the InChIKey of 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid?
The InChIKey is CGLDICRAMSKHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4(2-6(10)11)7-9-3-5(8)12-7/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid?
3-(5-bromo-1,3-thiazol-2-yl)butanoic acid has a molecular weight of 250.12 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 83693240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).