2-[2-Hydroxy-5-(acetylamino)phenyl]benzothiazole , CAS No.2842-13-9

CAS: 2842-13-9 Cat. No.: H1272887 Molecular Weight: 284.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)O)C2=NC3=CC=CC=C3S2
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]acetamide
• InChIKey: LEZRECMJLAVILH-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O2S/c1-9(18)16-10-6-7-13(19)11(8-10)15-17-12-4-2-3-5-14(12)20-15/h2-8,19H,1H3,(H,16,18)
• Molecular Weight: 284.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Benzothiazoles 1-hydroxy-2-unsubstituted benzenoids Thiazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - 1,3-benzothiazole - N-acetylarylamine - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azole - Thiazole - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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: 284.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 284.062 Da
• Monoisotopic Mass: 284.062 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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