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

C23H24FNO4S — CID 22647457

IUPAC2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2csc(-c3ccc(C)cc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C23H24FNO4S/c1-3-28-21(23(26)27)13-16-6-9-20(19(24)12-16)29-11-10-18-14-30-22(25-18)17-7-4-15(2)5-8-17/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,26,27)
InChIKeyNVHODAVKKMRKJU-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.91
Rot. Bonds10

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

2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 22647457) has the molecular formula C23H24FNO4S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID22647457
Molecular FormulaC23H24FNO4S
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2csc(-c3ccc(C)cc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C23H24FNO4S/c1-3-28-21(23(26)27)13-16-6-9-20(19(24)12-16)29-11-10-18-14-30-22(25-18)17-7-4-15(2)5-8-17/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,26,27)
InChIKeyNVHODAVKKMRKJU-UHFFFAOYSA-N
XLogP4.91
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.91
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-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 22647457) is 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2csc(-c3ccc(C)cc3)n2)c(F)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is NVHODAVKKMRKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4S/c1-3-28-21(23(26)27)13-16-6-9-20(19(24)12-16)29-11-10-18-14-30-22(25-18)17-7-4-15(2)5-8-17/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[3-fluoro-4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.91, 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-(4-methylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22647457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).