ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate

C9H12FNO3S — CID 79367374

IUPACethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
SMILESCCOC(=O)C(F)C(C)(O)c1nccs1
InChIInChI=1S/C9H12FNO3S/c1-3-14-7(12)6(10)9(2,13)8-11-4-5-15-8/h4-6,13H,3H2,1-2H3
InChIKeyNWKZDKMJCSVWOJ-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.25
Rot. Bonds4

About ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate

ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate (PubChem CID 79367374) has the molecular formula C9H12FNO3S and a molecular weight of 233.26 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
PubChem CID79367374
Molecular FormulaC9H12FNO3S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
SMILESCCOC(=O)C(F)C(C)(O)c1nccs1
InChIInChI=1S/C9H12FNO3S/c1-3-14-7(12)6(10)9(2,13)8-11-4-5-15-8/h4-6,13H,3H2,1-2H3
InChIKeyNWKZDKMJCSVWOJ-UHFFFAOYSA-N
XLogP1.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate (CID 79367374) is ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate is CCOC(=O)C(F)C(C)(O)c1nccs1.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
The InChIKey is NWKZDKMJCSVWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3S/c1-3-14-7(12)6(10)9(2,13)8-11-4-5-15-8/h4-6,13H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate has a molecular weight of 233.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 79367374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).