5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid

C21H20FNO2S — CID 69003794

IUPAC5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid
SMILESCC(c1ccc(F)cc1)C(CC(C(=O)O)c1nccs1)c1ccccc1
InChIInChI=1S/C21H20FNO2S/c1-14(15-7-9-17(22)10-8-15)18(16-5-3-2-4-6-16)13-19(21(24)25)20-23-11-12-26-20/h2-12,14,18-19H,13H2,1H3,(H,24,25)
InChIKeyBHQQHTALDAFAQD-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.43
Rot. Bonds7

About 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid

5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid (PubChem CID 69003794) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid
PubChem CID69003794
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid
SMILESCC(c1ccc(F)cc1)C(CC(C(=O)O)c1nccs1)c1ccccc1
InChIInChI=1S/C21H20FNO2S/c1-14(15-7-9-17(22)10-8-15)18(16-5-3-2-4-6-16)13-19(21(24)25)20-23-11-12-26-20/h2-12,14,18-19H,13H2,1H3,(H,24,25)
InChIKeyBHQQHTALDAFAQD-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
The IUPAC name of 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid (CID 69003794) is 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
The canonical SMILES for 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid is CC(c1ccc(F)cc1)C(CC(C(=O)O)c1nccs1)c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
The InChIKey is BHQQHTALDAFAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-14(15-7-9-17(22)10-8-15)18(16-5-3-2-4-6-16)13-19(21(24)25)20-23-11-12-26-20/h2-12,14,18-19H,13H2,1H3,(H,24,25).
What are the key properties of 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid has a molecular weight of 369.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-phenyl-2-(1,3-thiazol-2-yl)hexanoic acid is sourced from PubChem (CID 69003794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).