WAY-327059 - 10mM in DMSO , CAS No.702662-64-4

CAS: 702662-64-4 Cat. No.: W425598 Fórmula: C₂₃H₁₈ClFN₂O₂S Peso molecular: 440.92 PubChem CID: 3369978

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

activating the type I interferon (IFN) response

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

4.629

Recuento HBD

1

Enlace rotable

5

Nombres e identificadores

Pubchem Sid

528767979

Sonrisas canónicas

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)

Isómeros 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

Peso molecular

440.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 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