(2E)-2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile , CAS No.1363533-17-8

CAS: 1363533-17-8 Cat. No.: E974273 Peso molecular: 352.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)OC)/C=C(\C#N)/C2=NC3=CC=CC=C3S2
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
• InChIKey: GULOANVCIIOIBH-MDWZMJQESA-N
• INCHI: 1S/C19H16N2O3S/c1-22-15-9-12(10-16(23-2)18(15)24-3)8-13(11-20)19-21-14-6-4-5-7-17(14)25-19/h4-10H,1-3H3/b13-8+
• Peso molecular: 352.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Nitrile - Carbonitrile - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Cyanide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 352.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 352.088 Da
• Monoisotopic Mass: 352.088 Da
• Topological Polar Surface Area: 92.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• 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: 1