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

C13H12N2OS — CID 63312573

IUPAC4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
SMILESCc1sc(=O)n(Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C13H12N2OS/c1-9-10(2)17-13(16)15(9)8-12-5-3-11(7-14)4-6-12/h3-6H,8H2,1-2H3
InChIKeyRONCRLYBVQHGRT-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.45
Rot. Bonds2

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

4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile (PubChem CID 63312573) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
PubChem CID63312573
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
SMILESCc1sc(=O)n(Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C13H12N2OS/c1-9-10(2)17-13(16)15(9)8-12-5-3-11(7-14)4-6-12/h3-6H,8H2,1-2H3
InChIKeyRONCRLYBVQHGRT-UHFFFAOYSA-N
XLogP2.45
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310780
3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
CID 55204271
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
CID 65344320
3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990289
3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 115557891
3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 63312672
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310530
4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82064795
4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 55219191
4-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]benzonitrile
CID 91543065
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295252

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile (CID 63312573) is 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile is Cc1sc(=O)n(Cc2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
The InChIKey is RONCRLYBVQHGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-10(2)17-13(16)15(9)8-12-5-3-11(7-14)4-6-12/h3-6H,8H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile?
4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 63312573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).