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

C13H12F3NO3S — CID 42795735

IUPAC2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)CSC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3S/c1-7(12(19)20)17-10(18)6-21-11(17)8-2-4-9(5-3-8)13(14,15)16/h2-5,7,11H,6H2,1H3,(H,19,20)
InChIKeyXUKZMNWLZWSBMC-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.75
Rot. Bonds3

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

2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 42795735) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID42795735
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)CSC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3S/c1-7(12(19)20)17-10(18)6-21-11(17)8-2-4-9(5-3-8)13(14,15)16/h2-5,7,11H,6H2,1H3,(H,19,20)
InChIKeyXUKZMNWLZWSBMC-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid (CID 42795735) is 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid is CC(C(=O)O)N1C(=O)CSC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is XUKZMNWLZWSBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-7(12(19)20)17-10(18)6-21-11(17)8-2-4-9(5-3-8)13(14,15)16/h2-5,7,11H,6H2,1H3,(H,19,20).
What are the key properties of 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid?
2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 319.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 42795735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).