Hexythiazox - analytical standard, ≥99.5% , CAS No.78587-05-0

CAS: 78587-05-0 Cat. No.: H110007 分子式: C₁₇H₂₁ClN₂O₂S 分子量: 352.88 Beilstein Registry Number: 9001643 EC番号: 616-638-3

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

Hexythiazox|78587-05-0|Savey|Acariflor|Nissorun|Cesar|(S,S)-hexythiazox|(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide|3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, (4R,5R)-rel-|9A1P1MCC

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

同義語

Hexythiazox | 78587-05-0 | Savey | Acariflor | Nissorun | Cesar | (S,S)-hexythiazox | (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide | 3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, (4R,5R)-rel- | 9A1P1MCC

仕様と純度

analytical standard, ≥99.5%

保管条件

Protected from light,Room temperature

入荷

Normal

等級

分析用標準物質

純度

≥99.5%

名前と識別子

• パブケム・シド: 528771001
• カノニカル・スマイル: CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
• IUPAC Name: (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide
• InChIKey: XGWIJUOSCAQSSV-XHDPSFHLSA-N
• INCHI: 1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
• 異性体SMILES: C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
• WGKドイツ: 2
• RTECS: XJ5396000
• UN番号: 3077
• 分子量: 352.88
• Beilstein: 9001643
• Reaxy-Rn: 13866405
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13866405&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Thiazolidines Thiocarbamic acid derivatives Organic carbonic acids and derivatives Isoureas Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Thiazolidine - Isourea - Carbonic acid derivative - Thiocarbamic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Azacycle - Organoheterocyclic compound - Carboximidic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Acaricides

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

関連ターゲット（人間）

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive.
• 引火点（°F）: 100 °C
• 引火点（°C）: 100°C
• 融点（°C）: 106-109°C
• 分子量: 352.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 352.101 Da
• Monoisotopic Mass: 352.101 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Kipchoge Leviticus, Li Cui, Han Ling, Zhong-Qiang Jia, Qiu-Tang Huang, Zhao-Jun Han, Chun-Qing Zhao, Lu Xu.  (2019)  Lethal and sublethal effects of fluralaner on the two-spotted spider mites, Tetranychus urticae Koch (Acari: Tetranychidae).  PEST MANAGEMENT SCIENCE,  76  (3): (888-893).  [PMID:31429178] [10.1002/ps.5593]