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

C14H14N2O2S — CID 65344320

IUPAC5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2c(C)c(C)sc2=O)cc1C#N
InChIInChI=1S/C14H14N2O2S/c1-9-10(2)19-14(17)16(9)8-11-4-5-13(18-3)12(6-11)7-15/h4-6H,8H2,1-3H3
InChIKeyHSAWDBUSUJPOBA-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.46
Rot. Bonds3

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

5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65344320) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
PubChem CID65344320
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2c(C)c(C)sc2=O)cc1C#N
InChIInChI=1S/C14H14N2O2S/c1-9-10(2)19-14(17)16(9)8-11-4-5-13(18-3)12(6-11)7-15/h4-6H,8H2,1-3H3
InChIKeyHSAWDBUSUJPOBA-UHFFFAOYSA-N
XLogP2.46
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile (CID 65344320) is 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile is COc1ccc(Cn2c(C)c(C)sc2=O)cc1C#N.
What is the InChIKey of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is HSAWDBUSUJPOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-10(2)19-14(17)16(9)8-11-4-5-13(18-3)12(6-11)7-15/h4-6H,8H2,1-3H3.
What are the key properties of 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile?
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).