4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile

C14H12N2OS — CID 158614149

IUPAC4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile
SMILESCC(=O)c1nsc(C)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H12N2OS/c1-9(17)14-13(10(2)18-16-14)7-11-3-5-12(8-15)6-4-11/h3-6H,7H2,1-2H3
InChIKeyUZWHSIFCRJJQEF-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.12
Rot. Bonds3

About 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile

4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile (PubChem CID 158614149) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile
PubChem CID158614149
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile
SMILESCC(=O)c1nsc(C)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H12N2OS/c1-9(17)14-13(10(2)18-16-14)7-11-3-5-12(8-15)6-4-11/h3-6H,7H2,1-2H3
InChIKeyUZWHSIFCRJJQEF-UHFFFAOYSA-N
XLogP3.12
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
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N-[(4-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile (CID 158614149) is 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile is CC(=O)c1nsc(C)c1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile?
The InChIKey is UZWHSIFCRJJQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9(17)14-13(10(2)18-16-14)7-11-3-5-12(8-15)6-4-11/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile?
4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile has a molecular weight of 256.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-5-methyl-1,2-thiazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 158614149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).