GRADE & PURITY ≥97%

Synonyms

AP-501/40831450 | 5-Thiazolecarboxylic acid, 2-bromo-4-methyl-, ethyl ester | AKOS002339532 | CCG-251658 | 2-Bromo-4-methyl-thiazole-5-carboxylic acid ethyl ester | 2-bromo-4-methylthiazole-5-carboxylic acid ethyl ester | IDI1_015930 | 5W-0289 | ethyl 2-b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AP-501/40831450 | 5-Thiazolecarboxylic acid, 2-bromo-4-methyl-, ethyl ester | AKOS002339532 | CCG-251658 | 2-Bromo-4-methyl-thiazole-5-carboxylic acid ethyl ester | 2-bromo-4-methylthiazole-5-carboxylic acid ethyl ester | IDI1_015930 | 5W-0289 | ethyl 2-b

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762215
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762215
• Canonical Smiles: CCOC(=O)C1=C(N=C(S1)Br)C
• IUPAC Name: ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
• InChIKey: CFBIOWPDDZPIDP-UHFFFAOYSA-N
• INCHI: 1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N=C(S1)Br)C
• WGK Germany: 3
• Molecular Weight: 250.11
• Reaxy-Rn: 142600
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=142600&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• 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 Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Aryl bromide - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

ddlB D-alanylalanine synthetase (66 Activities)

Discover Target: ddlB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)

Discover Target: murA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in Methanol
• Melt Point(°C): 68 °C
• Molecular Weight: 250.120 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.946 Da
• Monoisotopic Mass: 248.946 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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