2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H8F3NO2S — CID 74436865

IUPAC2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyLTGMTHYYOKEXHW-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.65
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 74436865) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID74436865
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyLTGMTHYYOKEXHW-UHFFFAOYSA-N
XLogP2.65
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 74436865) is 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is LTGMTHYYOKEXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 74436865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).