5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole

C25H27FN2OS — CID 158961556

IUPAC5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole
SMILESCCCCCCCCc1cc2cc(Cc3nc(-c4cccnc4)c(F)s3)ccc2o1
InChIInChI=1S/C25H27FN2OS/c1-2-3-4-5-6-7-10-21-16-20-14-18(11-12-22(20)29-21)15-23-28-24(25(26)30-23)19-9-8-13-27-17-19/h8-9,11-14,16-17H,2-7,10,15H2,1H3
InChIKeyJMRMMSDYLFFVRC-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.58
Rot. Bonds10

About 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole

5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole (PubChem CID 158961556) has the molecular formula C25H27FN2OS and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole
PubChem CID158961556
Molecular FormulaC25H27FN2OS
Molecular Weight422.57 g/mol
Exact Mass422.18
IUPAC Name5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole
SMILESCCCCCCCCc1cc2cc(Cc3nc(-c4cccnc4)c(F)s3)ccc2o1
InChIInChI=1S/C25H27FN2OS/c1-2-3-4-5-6-7-10-21-16-20-14-18(11-12-22(20)29-21)15-23-28-24(25(26)30-23)19-9-8-13-27-17-19/h8-9,11-14,16-17H,2-7,10,15H2,1H3
InChIKeyJMRMMSDYLFFVRC-UHFFFAOYSA-N
XLogP7.58
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.58
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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Related Compounds

2-[3-(2,4-Dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one
CID 155541173
[4-[2-(2-Propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl] benzoate
CID 25012734
5-Methyl-3-phenyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]-1,2-oxazole
CID 2742370
5-[2-[4-(6-Fluoro-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-phenyl-1,3-thiazole
CID 9823475
4-[3-(5-Chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
CID 135153899
2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
2-[Dibenzofuran-4-yl(fluoro)methyl]sulfonylpyridine
CID 135068195
[4-(4-Methoxyphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl][4-(trifluoromethyl)phenyl]methanone
CID 162537292
(E)-3-(2-methoxyphenyl)-1-[4-methyl-2-(3-pyridyl)thiazol-5-yl]prop-2-en-1-one
CID 6290410
3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 45043075

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole (CID 158961556) is 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole is CCCCCCCCc1cc2cc(Cc3nc(-c4cccnc4)c(F)s3)ccc2o1.
What is the InChIKey of 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole?
The InChIKey is JMRMMSDYLFFVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2OS/c1-2-3-4-5-6-7-10-21-16-20-14-18(11-12-22(20)29-21)15-23-28-24(25(26)30-23)19-9-8-13-27-17-19/h8-9,11-14,16-17H,2-7,10,15H2,1H3.
What are the key properties of 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole?
5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole has a molecular weight of 422.57 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-octyl-1-benzofuran-5-yl)methyl]-4-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 158961556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).