WAY-296485 - 10mM in DMSO , CAS No.314751-79-6

CAS: 314751-79-6 Cat. No.: W423264 Formule: C₁₅H₁₃NO₅S₂ Poids moléculaire: 351.4 PubChem CID: 1201213

QUALITÉ & PURETÉ 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

beta-catenin modulators; beta-catenin modulators; free fatty acid receptor 1 (FFAR1) modulator; Pin1-modulating compounds; Pin1-modulating compounds;

Spécifications

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

2.866

Liaison rotative

5

Noms et identifiants

Sourires canoniques

C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCCC(=O)O

IUPAC Name

4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

InChIKey

PNDTVNYIGWIIRZ-GHXNOFRVSA-N

INCHI

1S/C15H13NO5S2/c17-13(18)2-1-5-16-14(19)12(23-15(16)22)7-9-3-4-10-11(6-9)21-8-20-10/h3-4,6-7H,1-2,5,8H2,(H,17,18)/b12-7-

Isomères SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O

PubChem CID

1201213

Poids moléculaire

351.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Thiazolidinethiones Benzenoids Cyclic dithiocarbamic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Acetals Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thiazolidinethione - Benzenoid - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 351.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 351.024 Da
• Monoisotopic Mass: 351.024 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 550.000
• 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