(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium , CAS No.41017-17-8

CAS: 41017-17-8 Cat. No.: E668959 Peso molecular: 309.5

Synonyms

(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium | BDBM50363710 | STL059161 | AKOS001603457 | CCG-104038 | 2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium | 2-[(1E)-2-[4-(DIMETHYLAMINO)PHENYL]ETHENYL]-3-ETHYL-1,3-BENZOTHIAZOL-3-IUM |

Storage

Room temperature

Specifications

Sinónimos

(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium | BDBM50363710 | STL059161 | AKOS001603457 | CCG-104038 | 2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium | 2-[(1E)-2-[4-(DIMETHYLAMINO)PHENYL]ETHENYL]-3-ETHYL-1, 3-BENZOTHIAZOL-3-IUM |

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 5.2

Nombres e identificadores

• Sonrisas canónicas: CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C
• IUPAC Name: 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
• InChIKey: YWCGKTACGSLWSG-UHFFFAOYSA-N
• INCHI: 1S/C19H21N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1
• Isómeros SMILES: CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C
• Peso molecular: 309.5
• Reaxy-Rn: 7749380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7749380&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: Styrenes Dialkylarylamines Aniline and substituted anilines Thiazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Azole - Thiazole - Heteroaromatic compound - Tertiary amine - Azacycle - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - 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)

INSR Tclin Insulin receptor (1 Activities)

Discover Target: INSR

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

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 309.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 309.143 Da
• Monoisotopic Mass: 309.143 Da
• Topological Polar Surface Area: 35.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 1
• Complexity: 374.000
• 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