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

C13H8N2S — CID 11535913

IUPAC3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESCc1nc(C#Cc2cccc(C#N)c2)cs1
InChIInChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
InChIKeyGRUPMMBRLDBTDD-UHFFFAOYSA-N
MW224.29 g/mol
LogP2.72
Rot. Bonds

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

3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 11535913) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID11535913
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESCc1nc(C#Cc2cccc(C#N)c2)cs1
InChIInChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
InChIKeyGRUPMMBRLDBTDD-UHFFFAOYSA-N
XLogP2.72
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 11535913) is 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile is Cc1nc(C#Cc2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is GRUPMMBRLDBTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3.
What are the key properties of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 224.29 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 11535913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).