Potassium 1,3-benzothiazole-2-carboxylate - ≥98% , CAS No.879683-41-7

CAS: 879683-41-7 Cat. No.: P1014043 EC Number: 832-739-7 PubChem CID: 23671842

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)C(=O)[O-].[K+]
• IUPAC Name: potassium;1,3-benzothiazole-2-carboxylate
• InChIKey: ZIFBPZXPKIMAML-UHFFFAOYSA-M
• INCHI: 1S/C8H5NO2S.K/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H,(H,10,11);/q;+1/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(S2)C(=O)[O-].[K+]
• PubChem CID: 23671842

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Thiazolecarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic potassium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Thiazolecarboxylic acid or derivatives - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic zwitterion - Organic salt - Organic potassium salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 217.290 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 216.96 Da
• Monoisotopic Mass: 216.96 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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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