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

C23H24FNO4S — CID 22647522

IUPAC2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCCc2csc(-c3ccccc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C23H24FNO4S/c1-2-28-21(23(26)27)14-16-10-11-20(19(24)13-16)29-12-6-9-18-15-30-22(25-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,15,21H,2,6,9,12,14H2,1H3,(H,26,27)
InChIKeyHOMOKUDXJASATD-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.99
Rot. Bonds11

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

2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid (PubChem CID 22647522) has the molecular formula C23H24FNO4S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid
PubChem CID22647522
Molecular FormulaC23H24FNO4S
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCCc2csc(-c3ccccc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C23H24FNO4S/c1-2-28-21(23(26)27)14-16-10-11-20(19(24)13-16)29-12-6-9-18-15-30-22(25-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,15,21H,2,6,9,12,14H2,1H3,(H,26,27)
InChIKeyHOMOKUDXJASATD-UHFFFAOYSA-N
XLogP4.99
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]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 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid (CID 22647522) is 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCCc2csc(-c3ccccc3)n2)c(F)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid?
The InChIKey is HOMOKUDXJASATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4S/c1-2-28-21(23(26)27)14-16-10-11-20(19(24)13-16)29-12-6-9-18-15-30-22(25-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,15,21H,2,6,9,12,14H2,1H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid?
2-ethoxy-3-[3-fluoro-4-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.99, 11 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-[3-(2-phenyl-1,3-thiazol-4-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 22647522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).