Sodium 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate - ≥95% , CAS No.1011426-50-8

CAS: 1011426-50-8 Cat. No.: S983118 Molecular Weight: 271.26 PubChem CID: 23696697

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2=NC(=CS2)CC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate
• InChIKey: LWDJMFONJPJRKJ-UHFFFAOYSA-M
• INCHI: 1S/C12H11NO3S.Na/c1-16-10-4-2-3-8(5-10)12-13-9(7-17-12)6-11(14)15;/h2-5,7H,6H2,1H3,(H,14,15);/q;+1/p-1
• Isomeric SMILES: COC1=CC=CC(=C1)C2=NC(=CS2)CC(=O)[O-].[Na+]
• PubChem CID: 23696697
• Molecular Weight: 271.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers 2,4-disubstituted thiazoles Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid salt - Azacycle - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic sodium salt - Organic zwitterion - Organic salt - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene 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

Chemical and Physical Properties

• Molecular Weight: 271.270 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 271.028 Da
• Monoisotopic Mass: 271.028 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 280.000
• 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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