6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole

C27H39FN2OS — CID 22940562

IUPAC6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCc1cn2cc(-c3ccc(O[C@@H](C)CCCCCC)cc3F)nc2s1
InChIInChI=1S/C27H39FN2OS/c1-4-6-8-10-11-13-15-23-19-30-20-26(29-27(30)32-23)24-17-16-22(18-25(24)28)31-21(3)14-12-9-7-5-2/h16-21H,4-15H2,1-3H3/t21-/m0/s1
InChIKeyFTPHANHITQTMQI-NRFANRHFSA-N
MW458.69 g/mol
LogP8.84
Rot. Bonds15

About 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole

6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole (PubChem CID 22940562) has the molecular formula C27H39FN2OS and a molecular weight of 458.69 g/mol. Its IUPAC name is 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole
PubChem CID22940562
Molecular FormulaC27H39FN2OS
Molecular Weight458.69 g/mol
Exact Mass458.28
IUPAC Name6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCc1cn2cc(-c3ccc(O[C@@H](C)CCCCCC)cc3F)nc2s1
InChIInChI=1S/C27H39FN2OS/c1-4-6-8-10-11-13-15-23-19-30-20-26(29-27(30)32-23)24-17-16-22(18-25(24)28)31-21(3)14-12-9-7-5-2/h16-21H,4-15H2,1-3H3/t21-/m0/s1
InChIKeyFTPHANHITQTMQI-NRFANRHFSA-N
XLogP8.84
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole with MolForge

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Related Compounds

2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole
CID 22940559
6-(2,3-difluoro-4-nonylphenyl)-2-heptylimidazo[2,1-b][1,3]thiazole
CID 70109561
2-heptyl-6-(4-nonoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111058
6-(4-heptylphenyl)-2-octylimidazo[2,1-b][1,3]thiazole
CID 70109807
2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111385
5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
6-cyclohexa-1,3-dien-1-yl-2-hexylimidazo[2,1-b][1,3]thiazole
CID 67743170
2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
CID 102431433
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole (CID 22940562) is 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole is CCCCCCCCc1cn2cc(-c3ccc(O[C@@H](C)CCCCCC)cc3F)nc2s1.
What is the InChIKey of 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole?
The InChIKey is FTPHANHITQTMQI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39FN2OS/c1-4-6-8-10-11-13-15-23-19-30-20-26(29-27(30)32-23)24-17-16-22(18-25(24)28)31-21(3)14-12-9-7-5-2/h16-21H,4-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole?
6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole has a molecular weight of 458.69 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 22940562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).