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	Benzenoids Organosulfonic acids and derivatives Nitriles Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,2-benzothiazole - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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)

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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

CA12 Tclin Carbonic anhydrase XII (6231 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	250.280 g/mol
XLogP3	0.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	250.041 Da
Monoisotopic Mass	250.041 Da
Topological Polar Surface Area	86.600 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	457.000
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

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reseñas

Sonrisas canónicas	C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCC#N
IUPAC Name	4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile
InChIKey	NANSEMNYDSVDBY-UHFFFAOYSA-N
INCHI	1S/C11H10N2O3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-2,5-6H,3-4,8H2
Isómeros SMILES	C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCC#N
Peso molecular	250.28
Reaxy-Rn	26663
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26663&ln=

4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile , CAS No.10313-98-1

Specifications