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

C22H22FNO4S — CID 22647626

IUPAC2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2csc(-c3ccccc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C22H22FNO4S/c1-2-27-20(22(25)26)13-15-8-9-19(18(23)12-15)28-11-10-17-14-29-21(24-17)16-6-4-3-5-7-16/h3-9,12,14,20H,2,10-11,13H2,1H3,(H,25,26)
InChIKeyGDMLCHXIKPWHMX-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.60
Rot. Bonds10

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

2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 22647626) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID22647626
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2csc(-c3ccccc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C22H22FNO4S/c1-2-27-20(22(25)26)13-15-8-9-19(18(23)12-15)28-11-10-17-14-29-21(24-17)16-6-4-3-5-7-16/h3-9,12,14,20H,2,10-11,13H2,1H3,(H,25,26)
InChIKeyGDMLCHXIKPWHMX-UHFFFAOYSA-N
XLogP4.60
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (CID 22647626) is 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2csc(-c3ccccc3)n2)c(F)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is GDMLCHXIKPWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-2-27-20(22(25)26)13-15-8-9-19(18(23)12-15)28-11-10-17-14-29-21(24-17)16-6-4-3-5-7-16/h3-9,12,14,20H,2,10-11,13H2,1H3,(H,25,26).
What are the key properties of 2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[3-fluoro-4-[2-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.60, 10 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-(2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22647626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).