2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole

C27H39FN2S — CID 70110110

IUPAC2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1cn2cc(-c3ccc(CCCCCCC)cc3F)sc2n1
InChIInChI=1S/C27H39FN2S/c1-3-5-7-9-10-12-14-16-23-20-30-21-26(31-27(30)29-23)24-18-17-22(19-25(24)28)15-13-11-8-6-4-2/h17-21H,3-16H2,1-2H3
InChIKeyAVAFLZCJVQURDZ-UHFFFAOYSA-N
MW442.69 g/mol
LogP9.01
Rot. Bonds15

About 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole

2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole (PubChem CID 70110110) has the molecular formula C27H39FN2S and a molecular weight of 442.69 g/mol. Its IUPAC name is 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
PubChem CID70110110
Molecular FormulaC27H39FN2S
Molecular Weight442.69 g/mol
Exact Mass442.28
IUPAC Name2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1cn2cc(-c3ccc(CCCCCCC)cc3F)sc2n1
InChIInChI=1S/C27H39FN2S/c1-3-5-7-9-10-12-14-16-23-20-30-21-26(31-27(30)29-23)24-18-17-22(19-25(24)28)15-13-11-8-6-4-2/h17-21H,3-16H2,1-2H3
InChIKeyAVAFLZCJVQURDZ-UHFFFAOYSA-N
XLogP9.01
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole (CID 70110110) is 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole is CCCCCCCCCc1cn2cc(-c3ccc(CCCCCCC)cc3F)sc2n1.
What is the InChIKey of 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
The InChIKey is AVAFLZCJVQURDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2S/c1-3-5-7-9-10-12-14-16-23-20-30-21-26(31-27(30)29-23)24-18-17-22(19-25(24)28)15-13-11-8-6-4-2/h17-21H,3-16H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole has a molecular weight of 442.69 g/mol, XLogP of 9.01, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 70110110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).