2-[4-(1,1-Dioxido-1,2-benzisothiazol-3-YL)piperazin-1-YL]ethanol , CAS No.421570-23-2

CAS: 421570-23-2 Cat. No.: D1060302 Molecular Weight: 295.36 PubChem CID: 2056659

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C2=NS(=O)(=O)C3=CC=CC=C32
• IUPAC Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethanol
• InChIKey: POOAXYKZAFOTMJ-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O3S/c17-10-9-15-5-7-16(8-6-15)13-11-3-1-2-4-12(11)20(18,19)14-13/h1-4,17H,5-10H2
• Isomeric SMILES: C1CN(CCN1CCO)C2=NS(=O)(=O)C3=CC=CC=C32
• PubChem CID: 2056659
• Molecular Weight: 295.36

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: N-alkylpiperazines Imidolactams Benzenoids Organosulfonic acids and derivatives Trialkylamines 1,2-aminoalcohols Azacyclic compounds Amidines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Imidolactam - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Amidine - Alkanolamine - Azacycle - Organopnictogen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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: 295.360 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 295.099 Da
• Monoisotopic Mass: 295.099 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 478.000
• 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