4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile

C23H14N2O2S — CID 46846411

IUPAC4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)c2c1oc1ccccc12
InChIInChI=1S/C23H14N2O2S/c1-26-20-11-10-17(21-16-4-2-3-5-19(16)27-22(20)21)23-25-18(13-28-23)15-8-6-14(12-24)7-9-15/h2-11,13H,1H3
InChIKeyMDZXWGFTAORKAN-UHFFFAOYSA-N
MW382.44 g/mol
LogP6.26
Rot. Bonds3

About 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 46846411) has the molecular formula C23H14N2O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID46846411
Molecular FormulaC23H14N2O2S
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Name4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)c2c1oc1ccccc12
InChIInChI=1S/C23H14N2O2S/c1-26-20-11-10-17(21-16-4-2-3-5-19(16)27-22(20)21)23-25-18(13-28-23)15-8-6-14(12-24)7-9-15/h2-11,13H,1H3
InChIKeyMDZXWGFTAORKAN-UHFFFAOYSA-N
XLogP6.26
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile (CID 46846411) is 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile is COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)c2c1oc1ccccc12.
What is the InChIKey of 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is MDZXWGFTAORKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c1-26-20-11-10-17(21-16-4-2-3-5-19(16)27-22(20)21)23-25-18(13-28-23)15-8-6-14(12-24)7-9-15/h2-11,13H,1H3.
What are the key properties of 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 382.44 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxydibenzofuran-1-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 46846411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).