2-(Methylthio)thiazole-4-carboxylic acid - ≥95% , CAS No.907543-75-3

CAS: 907543-75-3 Cat. No.: T731512 Peso molecular: 175.23 Número EC: 179-593-4 PubChem CID: 25219525

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CSC1=NC(=CS1)C(=O)O
• IUPAC Name: 2-methylsulfanyl-1,3-thiazole-4-carboxylic acid
• InChIKey: KTXGEQDZJYTMBM-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2S2/c1-9-5-6-3(2-10-5)4(7)8/h2H,1H3,(H,7,8)
• Isómeros SMILES: CSC1=NC(=CS1)C(=O)O
• PubChem CID: 25219525
• Peso molecular: 175.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Alkylarylthioethers 2,4-disubstituted thiazoles Heteroaromatic compounds Sulfenyl compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 175.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 174.976 Da
• Monoisotopic Mass: 174.976 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 142.000
• 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