Cgp 20376 - ≥98% , CAS No.81059-04-3

CAS: 81059-04-3 Cat. No.: C1319323 分子式: C₁₆H₂₀N₂O₃S₃ 分子量: 384.5

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC(C)(C)C1=NC2=CC(=C(C=C2S1)NC(=S)SCCC(=O)O)OC
• IUPAC Name: 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid
• InChIKey: SGSGNVTYYAWSKN-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)
• 分子量: 384.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Methoxyanilines Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Methoxyaniline - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

化学的性質と物理的性質

• 分子量: 384.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 384.064 Da
• Monoisotopic Mass: 384.064 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• 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