3-Ethyl-2-(2-(phenylamino)vinyl)benzo[d]thiazol-3-ium iodide - ≥95% , CAS No.60126-86-5

CAS: 60126-86-5 Cat. No.: E1049437 Molecular Weight: 408.31 PubChem CID: 11958703

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[N+]1=C(SC2=CC=CC=C21)C=CNC3=CC=CC=C3.[I-]
• IUPAC Name: N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;iodide
• InChIKey: LIBSJLLOCATOHR-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2S.HI/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H
• Isomeric SMILES: CC[N+]1=C(SC2=CC=CC=C21)/C=C/NC3=CC=CC=C3.[I-]
• PubChem CID: 11958703
• Molecular Weight: 408.31

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: Aniline and substituted anilines Thiazoles Heteroaromatic compounds Enamines Azacyclic compounds Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Enamine - Amine - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organic cation - 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: 408.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 408.016 Da
• Monoisotopic Mass: 408.016 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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