Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Alkylarylthioethers Benzenoids Thiazoles Heteroaromatic compounds Trialkylamines Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic nitrogen 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
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

Estructura 3D

Objetivos asociados (humanos)

HTR7 Tclin 5-hydroxytryptamine receptor 7 (1 Activities)

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	238.400 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	238.06 Da
Monoisotopic Mass	238.06 Da
Topological Polar Surface Area	69.700 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	199.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CN(C)CCSC1=NC2=CC=CC=C2S1
IUPAC Name	2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-dimethylethanamine
InChIKey	KMWKXYYYWRNCEV-UHFFFAOYSA-N
INCHI	1S/C11H14N2S2/c1-13(2)7-8-14-11-12-9-5-3-4-6-10(9)15-11/h3-6H,7-8H2,1-2H3
Isómeros SMILES	CN(C)CCSC1=NC2=CC=CC=C2S1
Peso molecular	238.4
Reaxy-Rn	517434
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=517434&ln=

2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-dimethylethanamine , CAS No.100057-55-4

Specifications