WAY-325480 - 10mM in DMSO , CAS No.444114-90-3

CAS: 444114-90-3 Cat. No.: W424019 Formule: C₁₆H₁₂Cl₂N₂O₃S Poids moléculaire: 383.25 PubChem CID: 1977298

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

useful for the treatment of cancer stem cells

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Propriétés du produit

ALogP

4.263

Nombre de HBD

1

Liaison rotative

5

Noms et identifiants

Pubchem Sid

528767939

Sourires canoniques

CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl

IUPAC Name

5-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide

InChIKey

RQDKMBUYRPOLBT-UHFFFAOYSA-N

INCHI

1S/C16H12Cl2N2O3S/c1-9-8-24-16(19-9)20-15(21)14-5-3-11(23-14)7-22-13-4-2-10(17)6-12(13)18/h2-6,8H,7H2,1H3,(H,19,20,21)

Isomères SMILES

CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl

PubChem CID

1977298

Poids moléculaire

383.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Furoic acid and derivatives 2,4-disubstituted thiazoles Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Furan - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 383.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 381.995 Da
• Monoisotopic Mass: 381.995 Da
• Topological Polar Surface Area: 92.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• 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