3-(5-bromo-1,3-thiazol-4-yl)propanoic acid

C6H6BrNO2S — CID 83692812

IUPAC3-(5-bromo-1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)CCc1ncsc1Br
InChIInChI=1S/C6H6BrNO2S/c7-6-4(8-3-11-6)1-2-5(9)10/h3H,1-2H2,(H,9,10)
InChIKeyOLPYORSPUHKEMB-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.92
Rot. Bonds3

About 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid

3-(5-bromo-1,3-thiazol-4-yl)propanoic acid (PubChem CID 83692812) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-thiazol-4-yl)propanoic acid
PubChem CID83692812
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name3-(5-bromo-1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)CCc1ncsc1Br
InChIInChI=1S/C6H6BrNO2S/c7-6-4(8-3-11-6)1-2-5(9)10/h3H,1-2H2,(H,9,10)
InChIKeyOLPYORSPUHKEMB-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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Related Compounds

3-(5-bromothiadiazol-4-yl)propanoic acid
CID 84699845
tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
CID 142484370
4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
CID 19885539
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid
CID 174616560
4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
CID 84606686
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
CID 83692808
1-(5-bromo-1,3-thiazol-4-yl)-2-methylpropan-2-amine
CID 23553551
3-(1,3-thiazol-5-yl)propanoic acid
CID 45121677
3-(5-bromoimidazo[2,1-b][1,3]thiazol-3-yl)propanoic acid
CID 81496277
5-bromo-1,3-thiazole-4-carboxylate
CID 40787019
3-[5-bromo-2-(2-fluorophenyl)-1,3-thiazol-4-yl]propanoic acid
CID 84608719

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid (CID 83692812) is 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid is O=C(O)CCc1ncsc1Br.
What is the InChIKey of 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is OLPYORSPUHKEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c7-6-4(8-3-11-6)1-2-5(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3-(5-bromo-1,3-thiazol-4-yl)propanoic acid?
3-(5-bromo-1,3-thiazol-4-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-(5-bromo-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 83692812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).