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

C27H39FN2S — CID 70108832

IUPAC2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1cn2cc(-c3ccc(CCCCCCC)c(F)c3)sc2n1
InChIInChI=1S/C27H39FN2S/c1-3-5-7-9-10-12-14-16-24-20-30-21-26(31-27(30)29-24)23-18-17-22(25(28)19-23)15-13-11-8-6-4-2/h17-21H,3-16H2,1-2H3
InChIKeyFUXRQORPMLYCCF-UHFFFAOYSA-N
MW442.69 g/mol
LogP9.01
Rot. Bonds15

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

2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole (PubChem CID 70108832) has the molecular formula C27H39FN2S and a molecular weight of 442.69 g/mol. Its IUPAC name is 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
PubChem CID70108832
Molecular FormulaC27H39FN2S
Molecular Weight442.69 g/mol
Exact Mass442.28
IUPAC Name2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1cn2cc(-c3ccc(CCCCCCC)c(F)c3)sc2n1
InChIInChI=1S/C27H39FN2S/c1-3-5-7-9-10-12-14-16-24-20-30-21-26(31-27(30)29-24)23-18-17-22(25(28)19-23)15-13-11-8-6-4-2/h17-21H,3-16H2,1-2H3
InChIKeyFUXRQORPMLYCCF-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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Related Compounds

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CID 44579300
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CID 760886
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CID 19022684
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CID 44579299
CID 44579299
CID 44579351
CID 44579351
CID 2760645
CID 2760645
CID 2997803
CID 2997803
CID 3805128
CID 3805128
CID 24757875
CID 24757875
CID 868205
CID 868205
CID 2828874
CID 2828874

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole (CID 70108832) is 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole is CCCCCCCCCc1cn2cc(-c3ccc(CCCCCCC)c(F)c3)sc2n1.
What is the InChIKey of 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
The InChIKey is FUXRQORPMLYCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2S/c1-3-5-7-9-10-12-14-16-24-20-30-21-26(31-27(30)29-24)23-18-17-22(25(28)19-23)15-13-11-8-6-4-2/h17-21H,3-16H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole?
2-(3-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-(3-fluoro-4-heptylphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 70108832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).