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

C6H6BrNO2S — CID 83692808

IUPAC3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S/c7-4-3-11-5(8-4)1-2-6(9)10/h3H,1-2H2,(H,9,10)
InChIKeyHRAPOCFSAJANRS-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.92
Rot. Bonds3

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

3-(4-bromo-1,3-thiazol-2-yl)propanoic acid (PubChem CID 83692808) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
PubChem CID83692808
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S/c7-4-3-11-5(8-4)1-2-6(9)10/h3H,1-2H2,(H,9,10)
InChIKeyHRAPOCFSAJANRS-UHFFFAOYSA-N
XLogP1.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.92
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)propanoic acid?
The IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid (CID 83692808) is 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid is O=C(O)CCc1nc(Br)cs1.
What is the InChIKey of 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is HRAPOCFSAJANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c7-4-3-11-5(8-4)1-2-6(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3-(4-bromo-1,3-thiazol-2-yl)propanoic acid?
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 236.09 g/mol, XLogP of 1.92, 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)propanoic acid is sourced from PubChem (CID 83692808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).