2-(2-Chloroacetamido)-4-thiazoleacetic acid - ≥95% , CAS No.65243-18-7

CAS: 65243-18-7 Cat. No.: C185825 Molecular Weight: 234.7

GRADE & PURITY ≥95%

Synonyms

SCHEMBL6036808 | 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetic Acid | 4-thiazoleacetic acid,2-[(2-chloroacetyl)amino]- | BP-11470 | 2-(2-CHLOROACETAMIDO)-4-THIAZOLEACETICACID | 2-(2-CHLOROACETAMIDO)-4-THIAZOLEACETIC AID | DTXSID30361454 | 2-(2-(2-C

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL6036808 | 2-[2-[(2-chloroacetyl)amino]-1, 3-thiazol-4-yl]acetic Acid | 4-thiazoleacetic acid, 2-[(2-chloroacetyl)amino]- | BP-11470 | 2-(2-CHLOROACETAMIDO)-4-THIAZOLEACETICACID | 2-(2-CHLOROACETAMIDO)-4-THIAZOLEACETIC AID | DTXSID30361454 | 2-(2-(2-C

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(S1)NC(=O)CCl)CC(=O)O
• IUPAC Name: 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]acetic acid
• InChIKey: CIBONMJTQXKNEA-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClN2O3S/c8-2-5(11)10-7-9-4(3-14-7)1-6(12)13/h3H,1-2H2,(H,12,13)(H,9,10,11)
• Isomeric SMILES: C1=C(N=C(S1)NC(=O)CCl)CC(=O)O
• Molecular Weight: 234.7
• Reaxy-Rn: 4447319
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4447319&ln=

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-arylamides
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - 2,4-disubstituted 1,3-thiazole - Azole - Chloroacetamide - Thiazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= 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: 234.660 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 233.987 Da
• Monoisotopic Mass: 233.987 Da
• Topological Polar Surface Area: 108.000 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