2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one

C20H26FNO2S — CID 51042295

IUPAC2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one
SMILESCCCCCCOc1ccc(CCCC(F)C(=O)c2nccs2)cc1
InChIInChI=1S/C20H26FNO2S/c1-2-3-4-5-14-24-17-11-9-16(10-12-17)7-6-8-18(21)19(23)20-22-13-15-25-20/h9-13,15,18H,2-8,14H2,1H3
InChIKeyAUJFCXAFOUFIBT-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.65
Rot. Bonds12

About 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one

2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one (PubChem CID 51042295) has the molecular formula C20H26FNO2S and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one
PubChem CID51042295
Molecular FormulaC20H26FNO2S
Molecular Weight363.50 g/mol
Exact Mass363.17
IUPAC Name2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one
SMILESCCCCCCOc1ccc(CCCC(F)C(=O)c2nccs2)cc1
InChIInChI=1S/C20H26FNO2S/c1-2-3-4-5-14-24-17-11-9-16(10-12-17)7-6-8-18(21)19(23)20-22-13-15-25-20/h9-13,15,18H,2-8,14H2,1H3
InChIKeyAUJFCXAFOUFIBT-UHFFFAOYSA-N
XLogP5.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one?
The IUPAC name of 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one (CID 51042295) is 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one.
What is the SMILES notation for 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one?
The canonical SMILES for 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one is CCCCCCOc1ccc(CCCC(F)C(=O)c2nccs2)cc1.
What is the InChIKey of 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one?
The InChIKey is AUJFCXAFOUFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2S/c1-2-3-4-5-14-24-17-11-9-16(10-12-17)7-6-8-18(21)19(23)20-22-13-15-25-20/h9-13,15,18H,2-8,14H2,1H3.
What are the key properties of 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one?
2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one has a molecular weight of 363.50 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)pentan-1-one is sourced from PubChem (CID 51042295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).