8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-2-methyl-4H-chromen-4-one , CAS No.308297-85-0

CAS: 308297-85-0 Cat. No.: A1265853 Molecular Weight: 420.5 EC Number: 140-532-1

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCCC3)C4=NC5=CC=CC=C5S4
• IUPAC Name: 8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methylchromen-4-one
• InChIKey: DPTXOIFVCFTEAY-UHFFFAOYSA-N
• INCHI: 1S/C24H24N2O3S/c1-15-21(24-25-18-8-4-5-9-20(18)30-24)22(28)16-10-11-19(27)17(23(16)29-15)14-26-12-6-2-3-7-13-26/h4-5,8-11,27H,2-3,6-7,12-14H2,1H3
• Molecular Weight: 420.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Benzothiazoles Pyranones and derivatives Azepanes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Thiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 1,3-benzothiazole - Azepane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Aralkylamine - Pyran - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 420.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 420.151 Da
• Monoisotopic Mass: 420.151 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 675.000
• 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