2-(methylsulfanyl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide - ≥95% , CAS No.851289-23-1

CAS: 851289-23-1 Cat. No.: M960813 Molecular Weight: 327.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=CC=CC=C1C(=O)NC2=NC(=CS2)C3=CC=CC=N3
• IUPAC Name: 2-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• InChIKey: ZJARZYJNVSBADE-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3OS2/c1-21-14-8-3-2-6-11(14)15(20)19-16-18-13(10-22-16)12-7-4-5-9-17-12/h2-10H,1H3,(H,18,19,20)
• Molecular Weight: 327.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzamides Thiophenol ethers Benzoyl derivatives 2,4-disubstituted thiazoles Alkylarylthioethers Vinylogous thioesters Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-sulfanylbenzoic acid or derivatives - Benzamide - Aryl thioether - Benzoyl - Thiophenol ether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Pyridine - Vinylogous thioester - Azole - Thiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Thioether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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: 327.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 327.05 Da
• Monoisotopic Mass: 327.05 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 382.000
• 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