2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid

C7H8FNO2S — CID 81358704

IUPAC2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(c1nccs1)C(F)C(=O)O
InChIInChI=1S/C7H8FNO2S/c1-4(5(8)7(10)11)6-9-2-3-12-6/h2-5H,1H3,(H,10,11)
InChIKeyPOBMCZITMYSHPX-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.67
Rot. Bonds3

About 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid

2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 81358704) has the molecular formula C7H8FNO2S and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid
PubChem CID81358704
Molecular FormulaC7H8FNO2S
Molecular Weight189.21 g/mol
Exact Mass189.03
IUPAC Name2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(c1nccs1)C(F)C(=O)O
InChIInChI=1S/C7H8FNO2S/c1-4(5(8)7(10)11)6-9-2-3-12-6/h2-5H,1H3,(H,10,11)
InChIKeyPOBMCZITMYSHPX-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-Thiazol-2-yl)propanoic acid
CID 2760609
2-Thiazoleacetic acid
CID 21220663
Cyclopropanecarboxylic acid, 1-(2-thiazolyl)-
CID 67256098
2-(1,3-Thiazol-2-yl)propanoic acid
CID 19883554
2-Methyl-2-(1,3-thiazol-2-yl)propanoic acid
CID 21099722
Ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
CID 64990870
2,2-Difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoic acid
CID 64990931
2-Fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoic acid
CID 79366067
Ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
CID 79367374
2-Fluoro-3-(1,3-thiazol-2-yl)propanoic acid
CID 79823854
Ethyl 2,2-difluoro-3-(thiazol-2-yl)propanoate
CID 79824077
2-Amino-3,3,3-trifluoro-2-(1,3-thiazol-2-ylmethyl)propanoic acid
CID 79824080

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid (CID 81358704) is 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid is CC(c1nccs1)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is POBMCZITMYSHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S/c1-4(5(8)7(10)11)6-9-2-3-12-6/h2-5H,1H3,(H,10,11).
What are the key properties of 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid?
2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 81358704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).