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

C19H14F3NO3S — CID 118533550

IUPAC3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccc(OC(F)(F)F)c2)c1)c1nccs1
InChIInChI=1S/C19H14F3NO3S/c20-19(21,22)26-15-6-2-4-13(10-15)12-3-1-5-14(9-12)16(11-17(24)25)18-23-7-8-27-18/h1-10,16H,11H2,(H,24,25)
InChIKeyPUSQRUJIKUZOMG-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.32
Rot. Bonds6

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

3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 118533550) 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-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
PubChem CID118533550
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Name3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cccc(OC(F)(F)F)c2)c1)c1nccs1
InChIInChI=1S/C19H14F3NO3S/c20-19(21,22)26-15-6-2-4-13(10-15)12-3-1-5-14(9-12)16(11-17(24)25)18-23-7-8-27-18/h1-10,16H,11H2,(H,24,25)
InChIKeyPUSQRUJIKUZOMG-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 118533550) is 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is O=C(O)CC(c1cccc(-c2cccc(OC(F)(F)F)c2)c1)c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
The InChIKey is PUSQRUJIKUZOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c20-19(21,22)26-15-6-2-4-13(10-15)12-3-1-5-14(9-12)16(11-17(24)25)18-23-7-8-27-18/h1-10,16H,11H2,(H,24,25).
What are the key properties of 3-(1,3-thiazol-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?
3-(1,3-thiazol-2-yl)-3-[3-[3-(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-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118533550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).