CCF 642 - ≥98%(HPLC) , CAS No.346640-08-2

CAS: 346640-08-2 Cat. No.: C288322 Formule: C₁₅H₁₀N₂O₄S₃ Poids moléculaire: 378.45

QUALITÉ & PURETÉ ≥98%(HPLC)

Synonyms

3-(4-Methoxyphenyl)-5-[(5-nitro-2-thienyl)methylene]-2-thioxo-4-thiazolidinone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

3-(4-Methoxyphenyl)-5-[(5-nitro-2-thienyl)methylene]-2-thioxo-4-thiazolidinone

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Protein disulfide isomerase (PDI) inhibitor. Induces acute ER stress and apoptosis in multiple myeloma cellsin vitro(submicromolar activity). Prolongs survival of C57BL/KaLwRij mice engrafted with 5TGM1-luc myeloma. Also a bone marrow-sparing compound.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

488192015

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192015

Sourires canoniques

COC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(S3)[N+](=O)[O-])SC2=S

IUPAC Name

(5E)-3-(4-methoxyphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

InChIKey

SPYIETQLOVDJCF-XYOKQWHBSA-N

INCHI

1S/C15H10N2O4S3/c1-21-10-4-2-9(3-5-10)16-14(18)12(24-15(16)22)8-11-6-7-13(23-11)17(19)20/h2-8H,1H3/b12-8+

Isomères SMILES

COC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(S3)[N+](=O)[O-])/SC2=S

Poids moléculaire

378.45

Reaxy-Rn

28166090

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28166090&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-nitrothiophenes
• Alternative Parents: Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes 2,5-disubstituted thiophenes Alkyl aryl ethers Thiazolidinethiones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-nitrothiophene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2,5-disubstituted thiophene - Monocyclic benzene moiety - Thiazolidinethione - Benzenoid - Thiazolidine - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-position.
• 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

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 7.57, Max Conc. mM: 20
• Sensibilité: light sensitive
• Poids moléculaire: 378.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 377.98 Da
• Monoisotopic Mass: 377.98 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 570.000
• 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