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

C25H24FN3O3S — CID 18324499

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(OC(Cc2cncn2C)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S/c1-29-16-27-15-20(29)13-23(24-28-11-12-33-24)32-21-10-7-18(22(14-21)25(30)31-2)6-3-17-4-8-19(26)9-5-17/h4-5,7-12,14-16,23H,3,6,13H2,1-2H3
InChIKeyBAJFUNKOSDWUAT-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.95
Rot. Bonds9

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate (PubChem CID 18324499) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate
PubChem CID18324499
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(OC(Cc2cncn2C)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S/c1-29-16-27-15-20(29)13-23(24-28-11-12-33-24)32-21-10-7-18(22(14-21)25(30)31-2)6-3-17-4-8-19(26)9-5-17/h4-5,7-12,14-16,23H,3,6,13H2,1-2H3
InChIKeyBAJFUNKOSDWUAT-UHFFFAOYSA-N
XLogP4.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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-(4-Fluorophenethyl)-5-[1-(4-fluorophenyl)-2-(1-methylimidazol-5-yl)ethoxy]benzoate
CID 18324388
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
2-(4-Fluorophenethyl)-5-[2-(1-methylimidazol-5-yl)1-(thiazol-2-yl)ethoxy]benzoic acid
CID 18324478
2-(4-Fluorophenyl)4-[1-(thiazol-2-yl)-2-(1-methylimidazol-5-yl)ethoxymethyl]benzoic acid
CID 18324486
Methyl 4-[1-(thiazol-2-yl)-2-(1-methylimidazol-5-yl)ethoxymethyl]-2-(4-fluorophenyl)benzoate
CID 18324500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate (CID 18324499) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate is COC(=O)c1cc(OC(Cc2cncn2C)c2nccs2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The InChIKey is BAJFUNKOSDWUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-29-16-27-15-20(29)13-23(24-28-11-12-33-24)32-21-10-7-18(22(14-21)25(30)31-2)6-3-17-4-8-19(26)9-5-17/h4-5,7-12,14-16,23H,3,6,13H2,1-2H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate has a molecular weight of 465.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 18324499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).