2-[4-(Methylsulfonyl)piperazino]-1,3-benzothiazole , CAS No.460994-84-7

CAS: 460994-84-7 Cat. No.: M999755 Molecular Weight: 297.4 PubChem CID: 654656

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCN(CC1)C2=NC3=CC=CC=C3S2
• IUPAC Name: 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
• InChIKey: YSSKILJIEICGRQ-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O2S2/c1-19(16,17)15-8-6-14(7-9-15)12-13-10-4-2-3-5-11(10)18-12/h2-5H,6-9H2,1H3
• Isomeric SMILES: CS(=O)(=O)N1CCN(CC1)C2=NC3=CC=CC=C3S2
• PubChem CID: 654656
• Molecular Weight: 297.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzothiazoles Dialkylarylamines Organosulfonamides Organic sulfonamides Benzenoids 2-amino-1,3-thiazoles Sulfonyls Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 1,3-benzothiazole - Dialkylarylamine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - 1,3-thiazol-2-amine - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Heteroaromatic compound - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 297.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 297.061 Da
• Monoisotopic Mass: 297.061 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 415.000
• 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