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

C24H22FN3O3S — CID 18324500

IUPACmethyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(OCCc2cncn2C)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-28-15-26-14-19(28)9-11-31-22(23-27-10-12-32-23)17-5-8-20(24(29)30-2)21(13-17)16-3-6-18(25)7-4-16/h3-8,10,12-15,22H,9,11H2,1-2H3
InChIKeyMBIZSRJAGMXBSB-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.82
Rot. Bonds8

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

methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate (PubChem CID 18324500) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate
PubChem CID18324500
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Namemethyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(OCCc2cncn2C)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-28-15-26-14-19(28)9-11-31-22(23-27-10-12-32-23)17-5-8-20(24(29)30-2)21(13-17)16-3-6-18(25)7-4-16/h3-8,10,12-15,22H,9,11H2,1-2H3
InChIKeyMBIZSRJAGMXBSB-UHFFFAOYSA-N
XLogP4.82
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate (CID 18324500) is methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate is COC(=O)c1ccc(C(OCCc2cncn2C)c2nccs2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
The InChIKey is MBIZSRJAGMXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-28-15-26-14-19(28)9-11-31-22(23-27-10-12-32-23)17-5-8-20(24(29)30-2)21(13-17)16-3-6-18(25)7-4-16/h3-8,10,12-15,22H,9,11H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate?
methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate has a molecular weight of 451.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 18324500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).