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

C6H7NO2S — CID 82415931

IUPAC3-(1,2-thiazol-5-yl)propanoic acid
SMILESO=C(O)CCc1ccns1
InChIInChI=1S/C6H7NO2S/c8-6(9)2-1-5-3-4-7-10-5/h3-4H,1-2H2,(H,8,9)
InChIKeyXKABKVYEBORKLW-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.16
Rot. Bonds3

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

3-(1,2-thiazol-5-yl)propanoic acid (PubChem CID 82415931) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-(1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,2-thiazol-5-yl)propanoic acid
PubChem CID82415931
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3-(1,2-thiazol-5-yl)propanoic acid
SMILESO=C(O)CCc1ccns1
InChIInChI=1S/C6H7NO2S/c8-6(9)2-1-5-3-4-7-10-5/h3-4H,1-2H2,(H,8,9)
InChIKeyXKABKVYEBORKLW-UHFFFAOYSA-N
XLogP1.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(1,2-thiazol-5-yl)propanoic acid (CID 82415931) is 3-(1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(1,2-thiazol-5-yl)propanoic acid is O=C(O)CCc1ccns1.
What is the InChIKey of 3-(1,2-thiazol-5-yl)propanoic acid?
The InChIKey is XKABKVYEBORKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-6(9)2-1-5-3-4-7-10-5/h3-4H,1-2H2,(H,8,9).
What are the key properties of 3-(1,2-thiazol-5-yl)propanoic acid?
3-(1,2-thiazol-5-yl)propanoic acid has a molecular weight of 157.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 82415931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).