NSC 409012 - ≥98% , CAS No.90947-00-5

CAS: 90947-00-5 Cat. No.: N412265 분자식: C₁₀H₆INOS₂ 분자량: 347.2

GRADE & PURITY ≥98%

Synonyms

5-(4-iodobenzylidene)rhodanine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

​NSC 409012 is an active compound that has been found to have a variety of biochemical and physiological effects, including regulation of gene expression, cell proliferation and apoptosis. It also possesses anti-inflammatory, anti-tumor, antioxidant and antifungal activities.

Specifications

동의어

5-(4-iodobenzylidene)rhodanine

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

NSC 409012 is an active compound.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC(=CC=C1C=C2C(=O)NC(=S)S2)I
• IUPAC Name: (5E)-5-[(4-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: LIRUBCDZKKWCPS-VMPITWQZSA-N
• INCHI: 1S/C10H6INOS2/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
• 이성체 SMILES: C1=CC(=CC=C1/C=C/2\C(=O)NC(=S)S2)I
• 분자량: 347.2
• Reaxy-Rn: 980811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=980811&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Thiazolidinethiones Aryl iodides Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Iodobenzene - Thiazolidinethione - Aryl iodide - Aryl halide - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Thiazolidine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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

• 분자량: 347.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 346.894 Da
• Monoisotopic Mass: 346.894 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 321.000
• 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