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

C23H20FN3O3S — CID 18324486

IUPAC2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid
SMILESCn1cncc1CCOC(c1ccc(C(=O)O)c(-c2ccc(F)cc2)c1)c1nccs1
InChIInChI=1S/C23H20FN3O3S/c1-27-14-25-13-18(27)8-10-30-21(22-26-9-11-31-22)16-4-7-19(23(28)29)20(12-16)15-2-5-17(24)6-3-15/h2-7,9,11-14,21H,8,10H2,1H3,(H,28,29)
InChIKeyYBENVZVLKKGNFX-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.73
Rot. Bonds8

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

2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid (PubChem CID 18324486) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid
PubChem CID18324486
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid
SMILESCn1cncc1CCOC(c1ccc(C(=O)O)c(-c2ccc(F)cc2)c1)c1nccs1
InChIInChI=1S/C23H20FN3O3S/c1-27-14-25-13-18(27)8-10-30-21(22-26-9-11-31-22)16-4-7-19(23(28)29)20(12-16)15-2-5-17(24)6-3-15/h2-7,9,11-14,21H,8,10H2,1H3,(H,28,29)
InChIKeyYBENVZVLKKGNFX-UHFFFAOYSA-N
XLogP4.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid (CID 18324486) is 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid is Cn1cncc1CCOC(c1ccc(C(=O)O)c(-c2ccc(F)cc2)c1)c1nccs1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
The InChIKey is YBENVZVLKKGNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-27-14-25-13-18(27)8-10-30-21(22-26-9-11-31-22)16-4-7-19(23(28)29)20(12-16)15-2-5-17(24)6-3-15/h2-7,9,11-14,21H,8,10H2,1H3,(H,28,29).
What are the key properties of 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid?
2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[2-(3-methylimidazol-4-yl)ethoxy-(1,3-thiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 18324486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).