3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid

C22H18F5NO3S — CID 90418840

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1
InChIInChI=1S/C22H18F5NO3S/c1-2-12-3-5-14(6-4-12)20-15(21(32-28-20)22(25,26)27)11-31-16-9-7-13(8-10-17(29)30)18(23)19(16)24/h3-7,9H,2,8,10-11H2,1H3,(H,29,30)
InChIKeyZTUVDBLZDLCMOL-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.27
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid

3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid (PubChem CID 90418840) has the molecular formula C22H18F5NO3S and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
PubChem CID90418840
Molecular FormulaC22H18F5NO3S
Molecular Weight471.45 g/mol
Exact Mass471.09
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1
InChIInChI=1S/C22H18F5NO3S/c1-2-12-3-5-14(6-4-12)20-15(21(32-28-20)22(25,26)27)11-31-16-9-7-13(8-10-17(29)30)18(23)19(16)24/h3-7,9H,2,8,10-11H2,1H3,(H,29,30)
InChIKeyZTUVDBLZDLCMOL-UHFFFAOYSA-N
XLogP6.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]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-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid (CID 90418840) is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The InChIKey is ZTUVDBLZDLCMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO3S/c1-2-12-3-5-14(6-4-12)20-15(21(32-28-20)22(25,26)27)11-31-16-9-7-13(8-10-17(29)30)18(23)19(16)24/h3-7,9H,2,8,10-11H2,1H3,(H,29,30).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid has a molecular weight of 471.45 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid is sourced from PubChem (CID 90418840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).