2-(5-chloro-1,3-thiazol-4-yl)propanoic acid

C6H6ClNO2S — CID 19019275

IUPAC2-(5-chloro-1,3-thiazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1ncsc1Cl
InChIInChI=1S/C6H6ClNO2S/c1-3(6(9)10)4-5(7)11-2-8-4/h2-3H,1H3,(H,9,10)
InChIKeyYROYIOBNGBBBMB-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.98
Rot. Bonds2

About 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid

2-(5-chloro-1,3-thiazol-4-yl)propanoic acid (PubChem CID 19019275) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-thiazol-4-yl)propanoic acid
PubChem CID19019275
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name2-(5-chloro-1,3-thiazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1ncsc1Cl
InChIInChI=1S/C6H6ClNO2S/c1-3(6(9)10)4-5(7)11-2-8-4/h2-3H,1H3,(H,9,10)
InChIKeyYROYIOBNGBBBMB-UHFFFAOYSA-N
XLogP1.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid (CID 19019275) is 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid is CC(C(=O)O)c1ncsc1Cl.
What is the InChIKey of 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is YROYIOBNGBBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-3(6(9)10)4-5(7)11-2-8-4/h2-3H,1H3,(H,9,10).
What are the key properties of 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid?
2-(5-chloro-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 191.64 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 19019275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).