3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid

C7H8FNO2S — CID 83817852

IUPAC3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid
SMILESCC(F)(CC(=O)O)c1cncs1
InChIInChI=1S/C7H8FNO2S/c1-7(8,2-6(10)11)5-3-9-4-12-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyODTLEIMCJSYZOC-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.80
Rot. Bonds3

About 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid

3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid (PubChem CID 83817852) has the molecular formula C7H8FNO2S and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid
PubChem CID83817852
Molecular FormulaC7H8FNO2S
Molecular Weight189.21 g/mol
Exact Mass189.03
IUPAC Name3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid
SMILESCC(F)(CC(=O)O)c1cncs1
InChIInChI=1S/C7H8FNO2S/c1-7(8,2-6(10)11)5-3-9-4-12-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyODTLEIMCJSYZOC-UHFFFAOYSA-N
XLogP1.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Methyl-1,3-thiazol-5-yl)propanoic acid
CID 20388953
3-(1,3-Thiazol-5-yl)propanoic acid hydrochloride
CID 119032094
rac-(1R,2R)-2-(2-chloro-1,3-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 165828618
3-(1,3-Thiazol-5-yl)-L-alanine
CID 54465048
2-Amino-3-(1,3-thiazol-5-yl)propanoic acid
CID 18352594
3-(Thiazol-5-yl)propanoic acid
CID 45121677
(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405168
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405366
(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405549
sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167565459
3-(1,3-Thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694038
Trifluoromethyl 3-(1,3-thiazol-5-yl)propanoate
CID 174754472

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid (CID 83817852) is 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid is CC(F)(CC(=O)O)c1cncs1.
What is the InChIKey of 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid?
The InChIKey is ODTLEIMCJSYZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S/c1-7(8,2-6(10)11)5-3-9-4-12-5/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid?
3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(1,3-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 83817852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).