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Ethyl 2-(4-chlorophenyl)-4-methylthiazole-5-carboxylate - ≥95%, high purity , CAS No.54001-12-6
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
Thiazolecarboxylic acids and derivatives
Alternative Parents
2,4,5-trisubstituted thiazoles Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
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
ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
INCHI
InChI=1S/C13H12ClNO2S/c1-3-17-13(16)11-8(2)15-12(18-11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
InChIKey
GQDMHBKOGBVDJU-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)Cl)C
Isomeric SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)Cl)C
PubChem CID
2743519
Molecular Weight
281.76
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
83-85°
Molecular Weight
281.760 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
281.028 Da
Monoisotopic Mass
281.028 Da
Topological Polar Surface Area
67.400 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
295.000
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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