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

C13H10F3NO2S — CID 115091900

IUPAC3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)10-4-2-1-3-9(10)12-17-7-8(20-12)5-6-11(18)19/h1-4,7H,5-6H2,(H,18,19)
InChIKeySADDIYGYQKWPAS-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.85
Rot. Bonds4

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

3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 115091900) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID115091900
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)10-4-2-1-3-9(10)12-17-7-8(20-12)5-6-11(18)19/h1-4,7H,5-6H2,(H,18,19)
InChIKeySADDIYGYQKWPAS-UHFFFAOYSA-N
XLogP3.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid (CID 115091900) is 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(-c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SADDIYGYQKWPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)10-4-2-1-3-9(10)12-17-7-8(20-12)5-6-11(18)19/h1-4,7H,5-6H2,(H,18,19).
What are the key properties of 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 301.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 115091900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).