3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid

C23H22F3NO4S — CID 10173966

IUPAC3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)c(OC)c1
InChIInChI=1S/C23H22F3NO4S/c1-3-18-20(32-22(27-18)15-4-8-16(9-5-15)23(24,25)26)13-31-17-10-6-14(7-11-21(28)29)19(12-17)30-2/h4-6,8-10,12H,3,7,11,13H2,1-2H3,(H,28,29)
InChIKeyJWFPTWUIGAGYTL-UHFFFAOYSA-N
MW465.49 g/mol
LogP6.00
Rot. Bonds9

About 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid

3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid (PubChem CID 10173966) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid
PubChem CID10173966
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)c(OC)c1
InChIInChI=1S/C23H22F3NO4S/c1-3-18-20(32-22(27-18)15-4-8-16(9-5-15)23(24,25)26)13-31-17-10-6-14(7-11-21(28)29)19(12-17)30-2/h4-6,8-10,12H,3,7,11,13H2,1-2H3,(H,28,29)
InChIKeyJWFPTWUIGAGYTL-UHFFFAOYSA-N
XLogP6.00
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid (CID 10173966) is 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid is CCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)c(OC)c1.
What is the InChIKey of 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid?
The InChIKey is JWFPTWUIGAGYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-3-18-20(32-22(27-18)15-4-8-16(9-5-15)23(24,25)26)13-31-17-10-6-14(7-11-21(28)29)19(12-17)30-2/h4-6,8-10,12H,3,7,11,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid?
3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid has a molecular weight of 465.49 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 10173966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).