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

C19H14F3NO3S — CID 121225035

IUPAC3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccccc2OC(F)(F)F)c1)c1nccs1
InChIInChI=1S/C19H14F3NO3S/c20-19(21,22)26-16-7-2-1-6-14(16)12-4-3-5-13(10-12)15(11-17(24)25)18-23-8-9-27-18/h1-10,15H,11H2,(H,24,25)
InChIKeyXIRQJYTUEBQRGK-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.32
Rot. Bonds6

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

3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 121225035) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
PubChem CID121225035
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Name3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccccc2OC(F)(F)F)c1)c1nccs1
InChIInChI=1S/C19H14F3NO3S/c20-19(21,22)26-16-7-2-1-6-14(16)12-4-3-5-13(10-12)15(11-17(24)25)18-23-8-9-27-18/h1-10,15H,11H2,(H,24,25)
InChIKeyXIRQJYTUEBQRGK-UHFFFAOYSA-N
XLogP5.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 121225035) is 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid is O=C(O)CC(c1cccc(-c2ccccc2OC(F)(F)F)c1)c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The InChIKey is XIRQJYTUEBQRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c20-19(21,22)26-16-7-2-1-6-14(16)12-4-3-5-13(10-12)15(11-17(24)25)18-23-8-9-27-18/h1-10,15H,11H2,(H,24,25).
What are the key properties of 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 393.39 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 121225035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).