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

C24H22FN3O3S — CID 18324507

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-30-24(29)21-14-20(9-6-18(21)5-2-17-3-7-19(25)8-4-17)31-22(23-27-11-13-32-23)15-28-12-10-26-16-28/h3-4,6-14,16,22H,2,5,15H2,1H3
InChIKeyILCVLPDYTDWGJG-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.87
Rot. Bonds9

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate (PubChem CID 18324507) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate
PubChem CID18324507
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-30-24(29)21-14-20(9-6-18(21)5-2-17-3-7-19(25)8-4-17)31-22(23-27-11-13-32-23)15-28-12-10-26-16-28/h3-4,6-14,16,22H,2,5,15H2,1H3
InChIKeyILCVLPDYTDWGJG-UHFFFAOYSA-N
XLogP4.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 9809803
CID 9809803
CID 18324376
CID 18324376
CID 18324404
CID 18324404
CID 18324416
CID 18324416
CID 18324428
CID 18324428
CID 18324436
CID 18324436
CID 18324473
CID 18324473
CID 18324478
CID 18324478
CID 18324499
CID 18324499
CID 18474617
CID 18474617
CID 53665964
CID 53665964
CID 54211614
CID 54211614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate (CID 18324507) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate is COC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
The InChIKey is ILCVLPDYTDWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-30-24(29)21-14-20(9-6-18(21)5-2-17-3-7-19(25)8-4-17)31-22(23-27-11-13-32-23)15-28-12-10-26-16-28/h3-4,6-14,16,22H,2,5,15H2,1H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate has a molecular weight of 451.52 g/mol, XLogP of 4.87, 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-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 18324507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).