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

C24H22FN3O3S — CID 18324404

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid
SMILESCc1cn(CC(Oc2ccc(CCc3ccc(F)cc3)c(C(=O)O)c2)c2nccs2)cn1
InChIInChI=1S/C24H22FN3O3S/c1-16-13-28(15-27-16)14-22(23-26-10-11-32-23)31-20-9-6-18(21(12-20)24(29)30)5-2-17-3-7-19(25)8-4-17/h3-4,6-13,15,22H,2,5,14H2,1H3,(H,29,30)
InChIKeySVOJGBBMBJUBFA-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.09
Rot. Bonds9

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

2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid (PubChem CID 18324404) 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-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid
PubChem CID18324404
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid
SMILESCc1cn(CC(Oc2ccc(CCc3ccc(F)cc3)c(C(=O)O)c2)c2nccs2)cn1
InChIInChI=1S/C24H22FN3O3S/c1-16-13-28(15-27-16)14-22(23-26-10-11-32-23)31-20-9-6-18(21(12-20)24(29)30)5-2-17-3-7-19(25)8-4-17/h3-4,6-13,15,22H,2,5,14H2,1H3,(H,29,30)
InChIKeySVOJGBBMBJUBFA-UHFFFAOYSA-N
XLogP5.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.09
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-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid (CID 18324404) is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid is Cc1cn(CC(Oc2ccc(CCc3ccc(F)cc3)c(C(=O)O)c2)c2nccs2)cn1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
The InChIKey is SVOJGBBMBJUBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-16-13-28(15-27-16)14-22(23-26-10-11-32-23)31-20-9-6-18(21(12-20)24(29)30)5-2-17-3-7-19(25)8-4-17/h3-4,6-13,15,22H,2,5,14H2,1H3,(H,29,30).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 5.09, 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-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 18324404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).