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

C14H14N2O2S — CID 63312672

IUPAC3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
SMILESCc1sc(=O)n(CCOc2cccc(C#N)c2)c1C
InChIInChI=1S/C14H14N2O2S/c1-10-11(2)19-14(17)16(10)6-7-18-13-5-3-4-12(8-13)9-15/h3-5,8H,6-7H2,1-2H3
InChIKeySKXPCFSWVAZABU-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.48
Rot. Bonds4

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

3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile (PubChem CID 63312672) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
PubChem CID63312672
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
SMILESCc1sc(=O)n(CCOc2cccc(C#N)c2)c1C
InChIInChI=1S/C14H14N2O2S/c1-10-11(2)19-14(17)16(10)6-7-18-13-5-3-4-12(8-13)9-15/h3-5,8H,6-7H2,1-2H3
InChIKeySKXPCFSWVAZABU-UHFFFAOYSA-N
XLogP2.48
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile (CID 63312672) is 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile is Cc1sc(=O)n(CCOc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile?
The InChIKey is SKXPCFSWVAZABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-11(2)19-14(17)16(10)6-7-18-13-5-3-4-12(8-13)9-15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile?
3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63312672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).