N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide , CAS No.313504-89-1

CAS: 313504-89-1 Cat. No.: N668468 Peso molecular: 329.3

Synonyms

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide | STK847741 | Oprea1_389516 | Oprea1_647385 | Oprea1_751617 | 4-nitro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide | DTXSID80353400 | BDBM50544463 | STK098991 | AKOS000635370 | AKOS005627703 | EU-006706

Storage

Room temperature

Specifications

Sinónimos

N-(6-methoxy-1, 3-benzothiazol-2-yl)-4-nitrobenzamide | STK847741 | Oprea1_389516 | Oprea1_647385 | Oprea1_751617 | 4-nitro-N-(6-methoxy-1, 3-benzothiazol-2-yl)benzamide | DTXSID80353400 | BDBM50544463 | STK098991 | AKOS000635370 | AKOS005627703 | EU-006706

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.3

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
• InChIKey: BHSMUQNJVDRFKR-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O4S/c1-22-11-6-7-12-13(8-11)23-15(16-12)17-14(19)9-2-4-10(5-3-9)18(20)21/h2-8H,1H3,(H,16,17,19)
• Isómeros SMILES: COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• Peso molecular: 329.3
• Reaxy-Rn: 11691559
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11691559&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: Benzamides Nitrobenzenes Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Heteroaromatic compounds Thiazoles Secondary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Anisole - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Organic 1,3-dipolar compound - Azacycle - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Organic zwitterion - 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

Objetivos asociados (humanos)

SCD Tchem Acyl-CoA desaturase (1 Activities)

Discover Target: SCD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 329.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 329.047 Da
• Monoisotopic Mass: 329.047 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• 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