2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile

C15H12N2OS — CID 116865218

IUPAC2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc(-c2coc3ccccc23)cs1
InChIInChI=1S/C15H12N2OS/c1-15(2,9-16)14-17-12(8-19-14)11-7-18-13-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKeyKVQOSFOKCZSLOS-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.36
Rot. Bonds2

About 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile

2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 116865218) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID116865218
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc(-c2coc3ccccc23)cs1
InChIInChI=1S/C15H12N2OS/c1-15(2,9-16)14-17-12(8-19-14)11-7-18-13-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKeyKVQOSFOKCZSLOS-UHFFFAOYSA-N
XLogP4.36
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanenitrile
CID 103097257
4-(1-benzofuran-3-yl)-2-(chloromethyl)-1,3-thiazole
CID 116867872
2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 116865217
1-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]cyclopropan-1-amine
CID 116967651
5-(1-benzofuran-3-yl)-1,2-oxazole-3-carbonitrile
CID 116858958
2-methyl-2-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097280
2-methyl-2-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097202
4-(1-benzofuran-3-yl)pyrimidine-2-carbonitrile
CID 116900914
5-(1-benzofuran-3-yl)-1H-pyrazole-3-carbonitrile
CID 116858597
2-[4-(2-fluoro-6-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097298
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097271
4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
CID 116894725

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 116865218) is 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is CC(C)(C#N)c1nc(-c2coc3ccccc23)cs1.
What is the InChIKey of 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is KVQOSFOKCZSLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-15(2,9-16)14-17-12(8-19-14)11-7-18-13-6-4-3-5-10(11)13/h3-8H,1-2H3.
What are the key properties of 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 268.34 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116865218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).