2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid

C13H10F3NO2S — CID 15163890

IUPAC2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2nccs2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c1-7(12(18)19)8-2-3-9(11-17-4-5-20-11)10(6-8)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyBQCORHYUXGJIKL-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.02
Rot. Bonds3

About 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid

2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 15163890) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID15163890
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2nccs2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c1-7(12(18)19)8-2-3-9(11-17-4-5-20-11)10(6-8)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyBQCORHYUXGJIKL-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid (CID 15163890) is 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2nccs2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is BQCORHYUXGJIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-7(12(18)19)8-2-3-9(11-17-4-5-20-11)10(6-8)13(14,15)16/h2-7H,1H3,(H,18,19).
What are the key properties of 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid?
2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 301.29 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 15163890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).