(2E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile , CAS No.912288-44-9

CAS: 912288-44-9 Cat. No.: E929222 Molecular Weight: 322.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OC
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
• InChIKey: NXZFFFBXXILHEW-UKTHLTGXSA-N
• INCHI: 1S/C18H14N2O2S/c1-21-15-8-7-12(10-16(15)22-2)9-13(11-19)18-20-14-5-3-4-6-17(14)23-18/h3-10H,1-2H3/b13-9+
• Molecular Weight: 322.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzothiazoles Phenoxy compounds Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - 1,3-benzothiazole - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Azole - Thiazole - Heteroaromatic compound - Nitrile - Carbonitrile - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Cyanide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 322.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 322.078 Da
• Monoisotopic Mass: 322.078 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• 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