Sodium 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate - ≥95% , CAS No.1209660-82-1

CAS: 1209660-82-1 Cat. No.: S937678 Molecular Weight: 275.68 PubChem CID: 45792324

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CSC(=N2)CC(=O)[O-])Cl.[Na+]
• IUPAC Name: sodium;2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
• InChIKey: BQLNGVVDWDHDEB-UHFFFAOYSA-M
• INCHI: 1S/C11H8ClNO2S.Na/c12-8-3-1-7(2-4-8)9-6-16-10(13-9)5-11(14)15;/h1-4,6H,5H2,(H,14,15);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC=C1C2=CSC(=N2)CC(=O)[O-])Cl.[Na+]
• PubChem CID: 45792324
• Molecular Weight: 275.68

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: 2,4-disubstituted thiazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organohalogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic sodium salt - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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: 275.690 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 274.978 Da
• Monoisotopic Mass: 274.978 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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: 2

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