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2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one , CAS No.13947-21-2

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2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one , CAS No.13947-21-2

COA

Cas Number: 13947-21-2
Molecular Weight: 231.66
PubChem CID: 2302435

In stock

Item Number

C668689

Grouped product items
SKU	Size	Availability	Price	Qty
C668689-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
C668689-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

View related series

Amino Acid/Protein Metabolism (1836)

Basic Description

Synonyms	2-Chloromethyl-1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one \| 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one \| 1,2-Benzisothiazol-3(2H)-one, 2-(chloromethyl)-, 1,1-dioxide \| 2-(Chloromethyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide \| N-Chlo

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Benzenoids Organosulfonic acids and derivatives Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,2-benzothiazole - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	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

Product Properties

ALogP	1.3

Associated Targets(Human)

ELANE Tclin Neutrophil elastase (1 Activities)

Discover Target: ELANE

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

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
INCHI	InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
InChIKey	RFAHYFCQZDZXLP-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCl
Isomeric SMILES	C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCl
PubChem CID	2302435
Molecular Weight	231.66

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	231.660 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	230.976 Da
Monoisotopic Mass	230.976 Da
Topological Polar Surface Area	62.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	348.000
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

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