GRADE & PURITY ≥98%

Synonyms

SCHEMBL6789390 | 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid | 4-(5-Phenylmethylene-4-oxo-2-thionothiazolidin-3-yl)benzoic acid | 4-(5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)benzoic acid | DTXSID90333495 | 4-[(5Z)-5-BENZY

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BML-260 is a potent inhibitor of the DUSP22 (dual specificity phosphatase 22, JSP-1) (IC|50|=18μM).

Specifications

Synonyms

SCHEMBL6789390 | 4-(5-benzylidene-4-oxo-2-sulfanylidene-1, 3-thiazolidin-3-yl)benzoic acid | 4-(5-Phenylmethylene-4-oxo-2-thionothiazolidin-3-yl)benzoic acid | 4-(5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)benzoic acid | DTXSID90333495 | 4-[(5Z)-5-BENZY

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758958
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758958
• Canonical Smiles: C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
• InChIKey: HJGHAHOKZBWVGK-UHFFFAOYSA-N
• INCHI: 1S/C17H11NO3S2/c19-15-14(10-11-4-2-1-3-5-11)23-17(22)18(15)13-8-6-12(7-9-13)16(20)21/h1-10H,(H,20,21)
• Isomeric SMILES: C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C(=O)O
• Molecular Weight: 341.4
• Reaxy-Rn: 8130646
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8130646&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Thiazolidinethiones Carboxylic acids Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoic acid - Benzoyl - Thiazolidinethione - Thiazolidine - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Chemical and Physical Properties

• Solubility: Soluble in THF, and DMSO (25 mg/mL).
• Refractive Index: n20D1.77
• Boil Point(°C): ~556.4° C at 760 mmHg (Predicted)
• Melt Point(°C): >240° C
• Molecular Weight: 341.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 341.018 Da
• Monoisotopic Mass: 341.018 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1