4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C23H22FNO3S — CID 118326561

IUPAC4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ncc(C3CC3)s2)cc1
InChIInChI=1S/C23H22FNO3S/c24-18-8-11-20(23-25-13-21(29-23)16-6-7-16)17(12-18)14-28-19-9-4-15(5-10-19)2-1-3-22(26)27/h4-5,8-13,16H,1-3,6-7,14H2,(H,26,27)
InChIKeyUKQBZUJXJISTPD-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.81
Rot. Bonds9

About 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326561) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326561
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ncc(C3CC3)s2)cc1
InChIInChI=1S/C23H22FNO3S/c24-18-8-11-20(23-25-13-21(29-23)16-6-7-16)17(12-18)14-28-19-9-4-15(5-10-19)2-1-3-22(26)27/h4-5,8-13,16H,1-3,6-7,14H2,(H,26,27)
InChIKeyUKQBZUJXJISTPD-UHFFFAOYSA-N
XLogP5.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-(5-(3-Cyano-4-isopropoxyphenyl)thiazol-2-yl)-3-methylphenyl)propanoic acid
CID 11654374
3-(4-((R)-3-(4-ethyl-2-(thiazol-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439631
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,3-thiazol-5-yl)-2-ethylphenyl]butanoic acid
CID 49848898
2,2-Dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155547604
3-(4-(2-(3-Cyano-4-isopropoxyphenyl)thiazol-5-yl)-3-methylphenyl)propanoic acid
CID 44412661
1-[[4-Ethyl-5-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687729
3-(4-{[3-(1,3-Thiazol-2-yl)benzyl]oxy}phenyl)propanoic Acid
CID 23159846
US10227360, Example 46
CID 118326520
US10227360, Example 47
CID 118326524
US10227360, Example 48
CID 118326567
US10227360, Example 41
CID 118326597
3-[3-(2-Fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533491

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326561) is 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ncc(C3CC3)s2)cc1.
What is the InChIKey of 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is UKQBZUJXJISTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3S/c24-18-8-11-20(23-25-13-21(29-23)16-6-7-16)17(12-18)14-28-19-9-4-15(5-10-19)2-1-3-22(26)27/h4-5,8-13,16H,1-3,6-7,14H2,(H,26,27).
What are the key properties of 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5-cyclopropyl-1,3-thiazol-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).