2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid

C22H19F4NO4S — CID 10344597

IUPAC2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C22H19F4NO4S/c1-2-30-19(21(28)29)10-13-3-8-18(17(23)9-13)31-11-16-12-32-20(27-16)14-4-6-15(7-5-14)22(24,25)26/h3-9,12,19H,2,10-11H2,1H3,(H,28,29)
InChIKeyPZQMBUFXYAPMRZ-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.58
Rot. Bonds9

About 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid

2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 10344597) has the molecular formula C22H19F4NO4S and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID10344597
Molecular FormulaC22H19F4NO4S
Molecular Weight469.46 g/mol
Exact Mass469.10
IUPAC Name2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C22H19F4NO4S/c1-2-30-19(21(28)29)10-13-3-8-18(17(23)9-13)31-11-16-12-32-20(27-16)14-4-6-15(7-5-14)22(24,25)26/h3-9,12,19H,2,10-11H2,1H3,(H,28,29)
InChIKeyPZQMBUFXYAPMRZ-UHFFFAOYSA-N
XLogP5.58
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[3-fluoro-4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 22647537
(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 68617862
potassium;ethyl 3-[4-[[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-2-ethoxypropanoate;iodide
CID 172716536
(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726948
3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
CID 22647505
3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842742
[2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 78880752
2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 139894771
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid
CID 58626656
O-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 67132095
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 142371255

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid (CID 10344597) is 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c(F)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is PZQMBUFXYAPMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO4S/c1-2-30-19(21(28)29)10-13-3-8-18(17(23)9-13)31-11-16-12-32-20(27-16)14-4-6-15(7-5-14)22(24,25)26/h3-9,12,19H,2,10-11H2,1H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid?
2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 469.46 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10344597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).