Sbb011542 , CAS No.340018-25-9

CAS: 340018-25-9 Cat. No.: S1065254 Summenformel: C₉H₁₁N₃O₂S Molekulargewicht: 225.27 PubChem CID: 135403940

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C2C(=C1)C(=NCCN)NS2(=O)=O
• IUPAC Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanamine
• InChIKey: VJWYGEVHEKWEQZ-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O2S/c10-5-6-11-9-7-3-1-2-4-8(7)15(13,14)12-9/h1-4H,5-6,10H2,(H,11,12)
• Isomere SMILES: C1=CC=C2C(=C1)C(=NCCN)NS2(=O)=O
• PubChem CID: 135403940
• Molekulargewicht: 225.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Imidolactams Benzenoids Organosulfonic acids and derivatives Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amidine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 225.270 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.057 Da
• Monoisotopic Mass: 225.057 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 358.000
• 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