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

C17H12N2S — CID 63152333

IUPAC3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cccc(-c2nc(-c3cccc(C#N)c3)cs2)c1
InChIInChI=1S/C17H12N2S/c1-12-4-2-7-15(8-12)17-19-16(11-20-17)14-6-3-5-13(9-14)10-18/h2-9,11H,1H3
InChIKeyVRKNCXQUUORIKD-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.66
Rot. Bonds2

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

3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63152333) has the molecular formula C17H12N2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID63152333
Molecular FormulaC17H12N2S
Molecular Weight276.36 g/mol
Exact Mass276.07
IUPAC Name3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cccc(-c2nc(-c3cccc(C#N)c3)cs2)c1
InChIInChI=1S/C17H12N2S/c1-12-4-2-7-15(8-12)17-19-16(11-20-17)14-6-3-5-13(9-14)10-18/h2-9,11H,1H3
InChIKeyVRKNCXQUUORIKD-UHFFFAOYSA-N
XLogP4.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile (CID 63152333) is 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile is Cc1cccc(-c2nc(-c3cccc(C#N)c3)cs2)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is VRKNCXQUUORIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S/c1-12-4-2-7-15(8-12)17-19-16(11-20-17)14-6-3-5-13(9-14)10-18/h2-9,11H,1H3.
What are the key properties of 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 276.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63152333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).