3-(4-bromo-1,3-thiazol-2-yl)butanoic acid

C7H8BrNO2S — CID 83693235

IUPAC3-(4-bromo-1,3-thiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-4(2-6(10)11)7-9-5(8)3-12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyYGVAYXOTFLFRGG-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.48
Rot. Bonds3

About 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid

3-(4-bromo-1,3-thiazol-2-yl)butanoic acid (PubChem CID 83693235) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-thiazol-2-yl)butanoic acid
PubChem CID83693235
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name3-(4-bromo-1,3-thiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-4(2-6(10)11)7-9-5(8)3-12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyYGVAYXOTFLFRGG-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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid (CID 83693235) is 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid is CC(CC(=O)O)c1nc(Br)cs1.
What is the InChIKey of 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid?
The InChIKey is YGVAYXOTFLFRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4(2-6(10)11)7-9-5(8)3-12-7/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-(4-bromo-1,3-thiazol-2-yl)butanoic acid?
3-(4-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-(4-bromo-1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 83693235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).