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

C6H6ClNO2S — CID 84663670

IUPAC3-(4-chloro-1,2-thiazol-5-yl)propanoic acid
SMILESO=C(O)CCc1sncc1Cl
InChIInChI=1S/C6H6ClNO2S/c7-4-3-8-11-5(4)1-2-6(9)10/h3H,1-2H2,(H,9,10)
InChIKeyATBMNZWXEJURHB-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.81
Rot. Bonds3

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

3-(4-chloro-1,2-thiazol-5-yl)propanoic acid (PubChem CID 84663670) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,2-thiazol-5-yl)propanoic acid
PubChem CID84663670
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name3-(4-chloro-1,2-thiazol-5-yl)propanoic acid
SMILESO=C(O)CCc1sncc1Cl
InChIInChI=1S/C6H6ClNO2S/c7-4-3-8-11-5(4)1-2-6(9)10/h3H,1-2H2,(H,9,10)
InChIKeyATBMNZWXEJURHB-UHFFFAOYSA-N
XLogP1.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid (CID 84663670) is 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid is O=C(O)CCc1sncc1Cl.
What is the InChIKey of 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid?
The InChIKey is ATBMNZWXEJURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c7-4-3-8-11-5(4)1-2-6(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid?
3-(4-chloro-1,2-thiazol-5-yl)propanoic acid has a molecular weight of 191.64 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 84663670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).