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

C9H11F2NO3S — CID 64990870

IUPACethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1nccs1
InChIInChI=1S/C9H11F2NO3S/c1-3-15-7(13)9(10,11)8(2,14)6-12-4-5-16-6/h4-5,14H,3H2,1-2H3
InChIKeyYPCMSWWQWLJQGT-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.55
Rot. Bonds4

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

ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate (PubChem CID 64990870) has the molecular formula C9H11F2NO3S and a molecular weight of 251.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
PubChem CID64990870
Molecular FormulaC9H11F2NO3S
Molecular Weight251.25 g/mol
Exact Mass251.04
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1nccs1
InChIInChI=1S/C9H11F2NO3S/c1-3-15-7(13)9(10,11)8(2,14)6-12-4-5-16-6/h4-5,14H,3H2,1-2H3
InChIKeyYPCMSWWQWLJQGT-UHFFFAOYSA-N
XLogP1.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate (CID 64990870) is ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate is CCOC(=O)C(F)(F)C(C)(O)c1nccs1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
The InChIKey is YPCMSWWQWLJQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3S/c1-3-15-7(13)9(10,11)8(2,14)6-12-4-5-16-6/h4-5,14H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate has a molecular weight of 251.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 64990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).