BML-260 - ≥98% , CAS No.101439-76-3

CAS: 101439-76-3 Cat. No.: B333552 분자식: C₁₇H₁₁NO₃S₂ 분자량: 341.4

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

ACTIVATOR

순수함

≥98%

이름과 식별자

Pubchem Sid

504758958

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758958

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in THF, and DMSO (25 mg/mL).
• 굴절률: n20D1.77
• 끓는점(°C): ~556.4° C at 760 mmHg (Predicted)
• 녹는점(°C): >240° C
• 분자량: 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