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

C26H26FN3O3S — CID 18324433

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C(OCCc2cncn2C)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3S/c1-30-17-28-16-22(30)11-13-33-24(25-29-12-14-34-25)20-8-7-19(23(15-20)26(31)32-2)6-3-18-4-9-21(27)10-5-18/h4-5,7-10,12,14-17,24H,3,6,11,13H2,1-2H3
InChIKeyXCYBOMFZXZFRPT-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.94
Rot. Bonds10

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

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate (PubChem CID 18324433) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate
PubChem CID18324433
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C(OCCc2cncn2C)c2nccs2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3S/c1-30-17-28-16-22(30)11-13-33-24(25-29-12-14-34-25)20-8-7-19(23(15-20)26(31)32-2)6-3-18-4-9-21(27)10-5-18/h4-5,7-10,12,14-17,24H,3,6,11,13H2,1-2H3
InChIKeyXCYBOMFZXZFRPT-UHFFFAOYSA-N
XLogP4.94
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate (CID 18324433) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate is COC(=O)c1cc(C(OCCc2cncn2C)c2nccs2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
The InChIKey is XCYBOMFZXZFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-30-17-28-16-22(30)11-13-33-24(25-29-12-14-34-25)20-8-7-19(23(15-20)26(31)32-2)6-3-18-4-9-21(27)10-5-18/h4-5,7-10,12,14-17,24H,3,6,11,13H2,1-2H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate has a molecular weight of 479.58 g/mol, XLogP of 4.94, 10 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)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 18324433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).