Thifluzamide - analytical standard, ≥96% , CAS No.130000-40-7

CAS: 130000-40-7 Cat. No.: T118342 分子式: C₁₃H₆Br₂F₆N₂O₂S 分子量: 528.06 EC番号: 603-378-0

GRADE & PURITY Analytical standard, ≥96%

Synonyms

C18505 | 5-Cyano-2-nitrothiophene | CHEBI:81794 | Thifluzamide [ISO] | Thifluzamide 10 microg/mL in Cyclohexane | N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide | Thifluzamide 10 microg/mL in Acetonitrile | M

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

C18505 | 5-Cyano-2-nitrothiophene | CHEBI:81794 | Thifluzamide [ISO] | Thifluzamide 10 microg/mL in Cyclohexane | N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide | Thifluzamide 10 microg/mL in Acetonitrile | M

仕様と純度

analytical standard, ≥96%

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

純度

≥96%

名前と識別子

• パブケム・シド: 528770983
• カノニカル・スマイル: CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F
• IUPAC Name: N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• InChIKey: WOSNCVAPUOFXEH-UHFFFAOYSA-N
• INCHI: 1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)
• 異性体SMILES: CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F
• 分子量: 528.06
• Reaxy-Rn: 11004210
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11004210&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Heteroaromatic compounds Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids Hydrocarbon derivatives Organooxygen compounds Alkyl fluorides Organopnictogen compounds Organobromides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboximidic acid - Carboximidic acid derivative - Organic nitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Halomethane - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• External Descriptors: Thiazole fungicides

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

化学的性質と物理的性質

• 分子量: 528.060 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 527.84 Da
• Monoisotopic Mass: 525.842 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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. Xin-He Yu, Jin Dong, Cheng-Peng Fan, Meng-Xi Chen, Min Li, Bai-Feng Zheng, Ya-Fang Hu, Hong-Yan Lin, Guang-Fu Yang.  (2023)  Discovery and Development of 4-Hydroxyphenylpyruvate Dioxygenase as a Novel Crop Fungicide Target.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:38035573] [10.1021/acs.jafc.3c05260]

2. Min Wang, Yajie Yue, Jingjing Zhang, Yifan Qin, Liyan Jia, Xu Jing.  (2024)  Dispersive liquid-liquid microextraction based on magnetic deep eutectic solvent for the determination of succinate dehydrogenase inhibitors in water, juice, wine, and vinegar.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106411]

3. Yajie Yue, Yawen Zhang, Yulin Wang, Xiaoning Wei, Yong Fang, Kasim Sakran Abass, Shu Qin, Xu Jing.  (2025)  Sodium alginate-fortified emulsive liquid-liquid microextraction for detecting succinate dehydrogenase inhibitor fungicides in water, juice, and wine.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40789397] [10.1016/j.ijbiomac.2025.146722]

4. Zhang Heng, Zhu Zhangling, Peng Mengqi, Liu Sijie, Gong Xiao, Chen Tian, Hu Qingwen, Li Linyun, Dun-zhu Zha-xi, Drol-ga Lha-zom, Sun Yi.  (2025)  Agricultural SDHIs Induce Azole Resistance in Aspergillus fumigatus via Mitochondrial Sdh1 Suppression.  MYCOPATHOLOGIA,  190  (5): (1-16).  [PMID:40952433] [10.1007/s11046-025-00992-0]

5. Longzhu Bao, Hexiang Wang, Yu Chen, Jie Deng, Fang Liu, Huailong Teng, Shaoyong Ke.  (2026)  Design of novel tryptamine-based SDHI fungicides inspired by rice phytoalexins: Antifungal activity evaluation and molecular mechanism.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:41629033] [10.1016/j.pestbp.2026.106965]