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GtoPdb Ligand ID: 1428

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 64.92
Molecular weight 224.04
XLogP 3.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)C#Cc1csc(n1)C
Isomeric SMILES N#Cc1cccc(c1)C#Cc1csc(n1)C
InChI 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
InChI Key GRUPMMBRLDBTDD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
Database Links Click here for help
BindingDB Ligand 50181745
ChEMBL Ligand CHEMBL201943
GtoPdb PubChem SID 135650670
PubChem CID 11535913
Search Google for chemical match using the InChIKey GRUPMMBRLDBTDD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GRUPMMBRLDBTDD
UniChem Compound Search for chemical match using the InChIKey GRUPMMBRLDBTDD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GRUPMMBRLDBTDD-UHFFFAOYSA-N