WAY-297655 - ≥95% , CAS No.303792-66-7

CAS: 303792-66-7 Cat. No.: W416784 Fórmula: C₂₀H₁₈N₂O₂S₂ Peso molecular: 382.5 PubChem CID: 1356837

GRADE & PURITY ≥95%

Synonyms

(Z)-4-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-N-phenylbutanamide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

antiinflammatory activity

Specifications

Sinónimos

(Z)-4-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-N-phenylbutanamide

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

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

Pureza

≥95%

Propiedades del producto

ALogP

4.253

Recuento HBD

1

Enlace rotable

6

Nombres e identificadores

Pubchem Sid

488191799

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191799

Sonrisas canónicas

C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=CC=C3

IUPAC Name

4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide

InChIKey

CLVUXPMGRSDELA-VKAVYKQESA-N

INCHI

1S/C20H18N2O2S2/c23-18(21-16-10-5-2-6-11-16)12-7-13-22-19(24)17(26-20(22)25)14-15-8-3-1-4-9-15/h1-6,8-11,14H,7,12-13H2,(H,21,23)/b17-14-

Isómeros SMILES

C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=CC=C3

PubChem CID

1356837

Peso molecular

382.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Thiazolidinethiones Fatty amides Cyclic dithiocarbamic acid esters Secondary carboxylic acid amides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - Fatty amide - Thiazolidinethione - Fatty acyl - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 382.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 382.081 Da
• Monoisotopic Mass: 382.081 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 564.000
• 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