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Methyl 2-chlorobenzo[d]thiazole-4-carboxylate , CAS No.1208225-86-8
Basic Description
Synonyms
Methyl 2-chlorobenzo[d]thiazole-4-carboxylate | 1208225-86-8 | methyl 2-chloro-1,3-benzothiazole-4-carboxylate | Methyl2-chlorobenzo[d]thiazole-4-carboxylate | SCHEMBL1936413 | DTXSID20736632 | WGQADQNXJQHAOI-UHFFFAOYSA-N | AKOS016001232 | EN300-3541923 | A892032 | Methyl 2-
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids Aryl chlorides Thiazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Methyl ester - Thiazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors
Not available
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.
Names and Identifiers
IUPAC Name
methyl 2-chloro-1,3-benzothiazole-4-carboxylate
INCHI
InChI=1S/C9H6ClNO2S/c1-13-8(12)5-3-2-4-6-7(5)11-9(10)14-6/h2-4H,1H3
InChIKey
WGQADQNXJQHAOI-UHFFFAOYSA-N
Smiles
COC(=O)C1=C2C(=CC=C1)SC(=N2)Cl
Isomeric SMILES
COC(=O)C1=C2C(=CC=C1)SC(=N2)Cl
Molecular Weight
227.67
Reaxy-Rn
20103210
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20103210&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
227.670 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
226.981 Da
Monoisotopic Mass
226.981 Da
Topological Polar Surface Area
67.400 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
239.000
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
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