2-(2-Acetamidothiazol-4-yl)acetic acid - ≥97% , CAS No.202408-30-8

CAS: 202408-30-8 Cat. No.: A699382 Molecular Weight: 200.21 PubChem CID: 1133014

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=NC(=CS1)CC(=O)O
• IUPAC Name: 2-(2-acetamido-1,3-thiazol-4-yl)acetic acid
• InChIKey: KCOJFJKNUZUGHX-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3S/c1-4(10)8-7-9-5(3-13-7)2-6(11)12/h3H,2H2,1H3,(H,11,12)(H,8,9,10)
• Isomeric SMILES: CC(=O)NC1=NC(=CS1)CC(=O)O
• PubChem CID: 1133014
• Molecular Weight: 200.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 200.220 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 200.026 Da
• Monoisotopic Mass: 200.026 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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