3-[(2-Thienylmethyl)thio][1,2,4]triazolo[3,4-b][1,3]benzothiazole , CAS No.620100-96-1

CAS: 620100-96-1 Cat. No.: T933579 Molecular Weight: 303.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N3C(=NN=C3SCC4=CC=CS4)S2
• IUPAC Name: 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
• InChIKey: MCRJAEYERQMVPU-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3S3/c1-2-6-11-10(5-1)16-12(14-15-13(16)19-11)18-8-9-4-3-7-17-9/h1-7H,8H2
• Molecular Weight: 303.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles
      • Subclass Triazolobenzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Triazolobenzothiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolobenzothiazoles
• Alternative Parents: Benzothiazoles Triazolothiazoles Alkylarylthioethers Benzenoids Triazoles Thiophenes Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolobenzothiazole - 1,3-benzothiazole - Aryl thioether - Triazolothiazole - Alkylarylthioether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Thiophene - 1,2,4-triazole - Thioether - Azacycle - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolobenzothiazoles. These are compound containing a triazole ring fused to the benzene or the thiazole moiety of the benzothiazole ring system.
• 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: 303.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.996 Da
• Monoisotopic Mass: 302.996 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• 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