3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid

C12H9F2NO2S — CID 82487851

IUPAC3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cc(F)ccc2F)ns1
InChIInChI=1S/C12H9F2NO2S/c13-7-1-3-10(14)9(5-7)11-6-8(18-15-11)2-4-12(16)17/h1,3,5-6H,2,4H2,(H,16,17)
InChIKeyMZKFBEDJJDKCFV-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.11
Rot. Bonds4

About 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid

3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid (PubChem CID 82487851) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid
PubChem CID82487851
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cc(F)ccc2F)ns1
InChIInChI=1S/C12H9F2NO2S/c13-7-1-3-10(14)9(5-7)11-6-8(18-15-11)2-4-12(16)17/h1,3,5-6H,2,4H2,(H,16,17)
InChIKeyMZKFBEDJJDKCFV-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid (CID 82487851) is 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid is O=C(O)CCc1cc(-c2cc(F)ccc2F)ns1.
What is the InChIKey of 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid?
The InChIKey is MZKFBEDJJDKCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c13-7-1-3-10(14)9(5-7)11-6-8(18-15-11)2-4-12(16)17/h1,3,5-6H,2,4H2,(H,16,17).
What are the key properties of 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid?
3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid has a molecular weight of 269.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-difluorophenyl)-1,2-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82487851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).