3-(5-methyl-1,2-thiazol-3-yl)propanoic acid

C7H9NO2S — CID 82412104

IUPAC3-(5-methyl-1,2-thiazol-3-yl)propanoic acid
SMILESCc1cc(CCC(=O)O)ns1
InChIInChI=1S/C7H9NO2S/c1-5-4-6(8-11-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyXEHWGBBZFDJIDH-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.47
Rot. Bonds3

About 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid

3-(5-methyl-1,2-thiazol-3-yl)propanoic acid (PubChem CID 82412104) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,2-thiazol-3-yl)propanoic acid
PubChem CID82412104
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-(5-methyl-1,2-thiazol-3-yl)propanoic acid
SMILESCc1cc(CCC(=O)O)ns1
InChIInChI=1S/C7H9NO2S/c1-5-4-6(8-11-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyXEHWGBBZFDJIDH-UHFFFAOYSA-N
XLogP1.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid (CID 82412104) is 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid is Cc1cc(CCC(=O)O)ns1.
What is the InChIKey of 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid?
The InChIKey is XEHWGBBZFDJIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5-4-6(8-11-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid?
3-(5-methyl-1,2-thiazol-3-yl)propanoic acid has a molecular weight of 171.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2-thiazol-3-yl)propanoic acid is sourced from PubChem (CID 82412104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).