General Information of the Compound
Compound ID
CP0514218
Compound Name
2-bromo-4-(3-fluorophenylethynyl)thiazole
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Synonyms
2-bromo-4-(3-fluorophenylethynyl)thiazole
878018-74-7
AKOS015965444
BDBM50181781
CHEMBL382491
CTK2I2017
DTXSID80468225
KB-228728
SCHEMBL4145773
Thiazole, 2-bromo-4-[(3-fluorophenyl)ethynyl]-
ZINC13680939
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Structure
Formula
C11H5BrFNS
Molecular Weight
282.137
Canonical SMILES
Fc1cccc(c1)C#Cc1csc(Br)n1
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InChI
InChI=1S/C11H5BrFNS/c12-11-14-10(7-15-11)5-4-8-2-1-3-9(13)6-8/h1-3,6-7H
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InChIKey
XPOUXVRKZDTDJY-UHFFFAOYSA-N
Physicochemical Property
logP
3.4445
Rotatable Bonds
0
Heavy Atom Count
15
Polar Areas
12.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
15

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11536470
SID: 16638541
ChEMBL ID
CHEMBL382491
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00854, Metabotropic glutamate receptor 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 526 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-bromo-4-(3-fluorophenylethynyl)thiazole )
Drug Name 2-bromo-4-(3-fluorophenylethynyl)thiazole
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
 Target Info 
Inhibitor