2-(4-bromo-1,2-thiazol-5-yl)propanoic acid

C6H6BrNO2S — CID 165495400

IUPAC2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1sncc1Br
InChIInChI=1S/C6H6BrNO2S/c1-3(6(9)10)5-4(7)2-8-11-5/h2-3H,1H3,(H,9,10)
InChIKeyWYDJFSMLDQTNSG-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.09
Rot. Bonds2

About 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid

2-(4-bromo-1,2-thiazol-5-yl)propanoic acid (PubChem CID 165495400) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
PubChem CID165495400
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1sncc1Br
InChIInChI=1S/C6H6BrNO2S/c1-3(6(9)10)5-4(7)2-8-11-5/h2-3H,1H3,(H,9,10)
InChIKeyWYDJFSMLDQTNSG-UHFFFAOYSA-N
XLogP2.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid (CID 165495400) is 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid is CC(C(=O)O)c1sncc1Br.
What is the InChIKey of 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The InChIKey is WYDJFSMLDQTNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-3(6(9)10)5-4(7)2-8-11-5/h2-3H,1H3,(H,9,10).
What are the key properties of 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
2-(4-bromo-1,2-thiazol-5-yl)propanoic acid has a molecular weight of 236.09 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 165495400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).