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Clomethiazole , GABA-A receptor; anion channel positive allosteric modulator, CAS No.533-45-9, GABA-A receptor; anion channel positive allosteric modulator
Basic Description
Synonyms
5-(2-Chloro-ethyl)-4-methyl-thiazole | 5-(2-CHLOROETHYL)-4-METHYLTHIAZOLE | SY101781 | Q417178 | SMR002529479 | Clometiazolo | BRD-K50422030-001-01-2 | NCGC00024842-05 | Clomethiazole [INN:BAN] | CLOMETHIAZOLE [MI] | NCGC00024842-04 | WY 1485 | BPBio1_000
Storage Temp
Room temperature
Shipped In
Normal
Action Type
POSITIVE ALLOSTERIC MODULATOR
Mechanism of action
GABA-A receptor; anion channel positive allosteric modulator
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
4,5-disubstituted thiazoles
Alternative Parents
Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
External Descriptors
a thiazole
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-(2-chloroethyl)-4-methyl-1,3-thiazole
INCHI
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
InChIKey
PCLITLDOTJTVDJ-UHFFFAOYSA-N
Smiles
CC1=C(SC=N1)CCCl
Isomeric SMILES
CC1=C(SC=N1)CCCl
Molecular Weight
161.65
Reaxy-Rn
114244
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114244&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
161.650 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
161.007 Da
Monoisotopic Mass
161.007 Da
Topological Polar Surface Area
41.100 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
89.100
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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1 Citations