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

C25H24FN3O3S — CID 18324416

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(OC(Cn2cnc(C)c2)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S/c1-17-14-29(16-28-17)15-23(24-27-11-12-33-24)32-21-10-7-19(22(13-21)25(30)31-2)6-3-18-4-8-20(26)9-5-18/h4-5,7-14,16,23H,3,6,15H2,1-2H3
InChIKeyKZJSFPYZXXFFHF-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.18
Rot. Bonds9

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate (PubChem CID 18324416) 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-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate
PubChem CID18324416
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(OC(Cn2cnc(C)c2)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S/c1-17-14-29(16-28-17)15-23(24-27-11-12-33-24)32-21-10-7-19(22(13-21)25(30)31-2)6-3-18-4-8-20(26)9-5-18/h4-5,7-14,16,23H,3,6,15H2,1-2H3
InChIKeyKZJSFPYZXXFFHF-UHFFFAOYSA-N
XLogP5.18
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate (CID 18324416) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate is COC(=O)c1cc(OC(Cn2cnc(C)c2)c2nccs2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The InChIKey is KZJSFPYZXXFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-17-14-29(16-28-17)15-23(24-27-11-12-33-24)32-21-10-7-19(22(13-21)25(30)31-2)6-3-18-4-8-20(26)9-5-18/h4-5,7-14,16,23H,3,6,15H2,1-2H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate has a molecular weight of 465.55 g/mol, XLogP of 5.18, 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-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 18324416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).