2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid

C24H22FN3O3S — CID 18324478

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid
SMILESCn1cncc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1nccs1
InChIInChI=1S/C24H22FN3O3S/c1-28-15-26-14-19(28)12-22(23-27-10-11-32-23)31-20-9-6-17(21(13-20)24(29)30)5-2-16-3-7-18(25)8-4-16/h3-4,6-11,13-15,22H,2,5,12H2,1H3,(H,29,30)
InChIKeyBTKPJFAVXCUJHM-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.86
Rot. Bonds9

About 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid

2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid (PubChem CID 18324478) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid
PubChem CID18324478
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid
SMILESCn1cncc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1nccs1
InChIInChI=1S/C24H22FN3O3S/c1-28-15-26-14-19(28)12-22(23-27-10-11-32-23)31-20-9-6-17(21(13-20)24(29)30)5-2-16-3-7-18(25)8-4-16/h3-4,6-11,13-15,22H,2,5,12H2,1H3,(H,29,30)
InChIKeyBTKPJFAVXCUJHM-UHFFFAOYSA-N
XLogP4.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic 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

2-[[4-[[5-(Hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
CID 19815366
2-[[4-[[2-Ethylsulfanyl-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
CID 44276143
tert-butyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoate
CID 9917822
Methyl 2-(4-fluorophenyl)-4-[[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoate
CID 17866984
2-[[2-[2-(4-Fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 18324376
2-(4-Fluorophenethyl)-5-[1-(4-fluorophenyl)-2-(1-methylimidazol-5-yl)ethoxy]benzoic acid
CID 18324384
2-(4-Fluorophenethyl)-5-[1-(thiazol-2-yl)-2-(1-methylimidazol-5-yl)ethoxymethyl]benzoic acid
CID 18324396
5-[2-(4-Methylimidazol-1-yl)-1-(thiazol-2-yl)ethoxy]-2-(4-fluorophenethyl)benzoic acid
CID 18324404
Methyl 5-[2-(4-methylimidazol-1-yl)-1-(thiazol-2-yl)ethoxy]-2-(4-fluorophenethyl)benzoate
CID 18324416
5-[1-(Thiazol-2-yl)-2-(imidazol-1-yl)ethoxy]-2-(4-fluorophenethyl)benzoic acid
CID 18324428
Methyl 2-(4-fluorophenethyl)-5-[1-(thiazol-2-yl)-2-(1-methylimidazol-5-yl)ethoxymethyl]benzoate
CID 18324433
2-[[2-[2-(4-Fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18324436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid (CID 18324478) is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid is Cn1cncc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1nccs1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
The InChIKey is BTKPJFAVXCUJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-28-15-26-14-19(28)12-22(23-27-10-11-32-23)31-20-9-6-17(21(13-20)24(29)30)5-2-16-3-7-18(25)8-4-16/h3-4,6-11,13-15,22H,2,5,12H2,1H3,(H,29,30).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 18324478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).