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

CAS: 78587-05-0 Cat. No.: H110007 Fórmula: C₁₇H₂₁ClN₂O₂S Peso molecular: 352.88 Beilstein Registry Number: 9001643 Número CE: 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

Sinónimos

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

Especificações e pureza

analytical standard, ≥99.5%

Condições de armazenamento de armazenamento

Protected from light,Room temperature

Enviado em

Normal

Grau

Analytical standard

Pureza

≥99.5%

Nomes e identificadores

• Pubchem Sid: 528771001
• Sorrisos canónicos: 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
• SMILES isoméricas: C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
• WGK Alemanha: 2
• RTECS: XJ5396000
• Número UN: 3077
• Peso molecular: 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
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light sensitive.
• Ponto de inflamação (°F): 100 °C
• Ponto de inflamação (°C): 100°C
• Ponto de fusão (°C): 106-109°C
• Peso molecular: 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

Referências

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]