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

C11H8N2OS — CID 55219191

IUPAC4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccsc2=O)cc1
InChIInChI=1S/C11H8N2OS/c12-7-9-1-3-10(4-2-9)8-13-5-6-15-11(13)14/h1-6H,8H2
InChIKeyLPKUNBXVMMUZAG-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.83
Rot. Bonds2

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

4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile (PubChem CID 55219191) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
PubChem CID55219191
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccsc2=O)cc1
InChIInChI=1S/C11H8N2OS/c12-7-9-1-3-10(4-2-9)8-13-5-6-15-11(13)14/h1-6H,8H2
InChIKeyLPKUNBXVMMUZAG-UHFFFAOYSA-N
XLogP1.83
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
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4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
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1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
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4-[[3-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile (CID 55219191) is 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccsc2=O)cc1.
What is the InChIKey of 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
The InChIKey is LPKUNBXVMMUZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c12-7-9-1-3-10(4-2-9)8-13-5-6-15-11(13)14/h1-6H,8H2.
What are the key properties of 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile has a molecular weight of 216.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 55219191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).