WAY-327059 - ≥98% , CAS No.702662-64-4

CAS: 702662-64-4 Cat. No.: W417223 Formule: C₂₃H₁₈ClFN₂O₂S Poids moléculaire: 440.92 PubChem CID: 3369978

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

activating the type I interferon (IFN) response

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

4.629

Nombre de HBD

1

Liaison rotative

5

Noms et identifiants

Pubchem Sid

508811135

Sourires canoniques

C1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)NCC3=CC=CC=C3)CC4=C(C=CC=C4Cl)F

IUPAC Name

N-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

InChIKey

VJXUTYSJHGFAKG-UHFFFAOYSA-N

INCHI

1S/C23H18ClFN2O2S/c24-18-7-4-8-19(25)17(18)13-27-20-11-16(9-10-21(20)30-14-22(27)28)23(29)26-12-15-5-2-1-3-6-15/h1-11H,12-14H2,(H,26,29)

Isomères SMILES

C1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)NCC3=CC=CC=C3)CC4=C(C=CC=C4Cl)F

PubChem CID

3369978

Poids moléculaire

440.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Alkylarylthioethers Fluorobenzenes Chlorobenzenes 1,4-thiazines Aryl chlorides Aryl fluorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Aryl thioether - Fluorobenzene - Alkylarylthioether - Halobenzene - Chlorobenzene - Para-thiazine - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Thioether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 440.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 440.076 Da
• Monoisotopic Mass: 440.076 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 618.000
• 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