S-2-Benzothiazolyl-2-amino-α-(methoxyimino)-4-thiazolethiolacetate - ≥97% , CAS No.80756-85-0

CAS: 80756-85-0 Cat. No.: B115331 Peso molecular: 350.44 Número EC: 279-540-6

GRADE & PURITY ≥97%

Synonyms

A-82 | PB48904 | 2-Amino-alpha-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester | Pyridine,1-dimethylethyl)- | S-(2-Benzothiazolyl) (Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)thioacetate | 2-(2-Aminothiazol-4-yl)-S-(2-benzothiazoleyl)-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

A-82 | PB48904 | 2-Amino-alpha-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester | Pyridine, 1-dimethylethyl)- | S-(2-Benzothiazolyl) (Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)thioacetate | 2-(2-Aminothiazol-4-yl)-S-(2-benzothiazoleyl)-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504763917
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763917
• Sonrisas canónicas: CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
• IUPAC Name: S-(1,3-benzothiazol-2-yl) (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioate
• InChIKey: COFDRZLHVALCDU-YVLHZVERSA-N
• INCHI: 1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10-
• Isómeros SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2
• WGK Alemania: 2
• RTECS: XJ4664500
• Peso molecular: 350.44
• Reaxy-Rn: 4764386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4764386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Aryl thioethers 2,4-disubstituted thiazoles Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Thioesters Carbothioic S-esters Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aryl thioether - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Amino acid or derivatives - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid derivative - Azacycle - Thiocarboxylic acid or derivatives - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary amine - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 123-127°C
• Peso molecular: 350.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 349.997 Da
• Monoisotopic Mass: 349.997 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 451.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1