Hexythiazox solution - analytical standard, 10μg/ml in acetone , CAS No.78587-05-0

CAS: 78587-05-0 Cat. No.: H110010 Molecular Weight: 352.88 Beilstein Registry Number: 9001643 EC Number: 616-638-3

GRADE & PURITY Analytical standard, 10μg/ml in acetone

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

Room temperature

Shipped In

Normal

Specifications

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

Specifications & Purity

analytical standard, 10μg/ml in acetone

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
• WGK Germany: 2
• RTECS: XJ5396000
• UN Number: 3077
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Flash Point(°F): 100 °C
• Flash Point(°C): 100°C
• Melt Point(°C): 106-109°C
• Molecular Weight: 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

References

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]