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

C25H24FN3O3S — CID 18324396

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid
SMILESCn1cncc1CCOC(c1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1nccs1
InChIInChI=1S/C25H24FN3O3S/c1-29-16-27-15-21(29)10-12-32-23(24-28-11-13-33-24)19-7-6-18(22(14-19)25(30)31)5-2-17-3-8-20(26)9-4-17/h3-4,6-9,11,13-16,23H,2,5,10,12H2,1H3,(H,30,31)
InChIKeyIUOSARIVAWESCE-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.85
Rot. Bonds10

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

2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid (PubChem CID 18324396) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid
PubChem CID18324396
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid
SMILESCn1cncc1CCOC(c1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1nccs1
InChIInChI=1S/C25H24FN3O3S/c1-29-16-27-15-21(29)10-12-32-23(24-28-11-13-33-24)19-7-6-18(22(14-19)25(30)31)5-2-17-3-8-20(26)9-4-17/h3-4,6-9,11,13-16,23H,2,5,10,12H2,1H3,(H,30,31)
InChIKeyIUOSARIVAWESCE-UHFFFAOYSA-N
XLogP4.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid (CID 18324396) is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid is Cn1cncc1CCOC(c1ccc(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)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
The InChIKey is IUOSARIVAWESCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-29-16-27-15-21(29)10-12-32-23(24-28-11-13-33-24)19-7-6-18(22(14-19)25(30)31)5-2-17-3-8-20(26)9-4-17/h3-4,6-9,11,13-16,23H,2,5,10,12H2,1H3,(H,30,31).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.85, 10 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)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 18324396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).