LAURYL PYRIDINIUM 5-CHLORO-2-MERCAPTOBENZOTHIAZOLE

General Information

Mainterm	LAURYL PYRIDINIUM 5-CHLORO-2-MERCAPTOBENZOTHIAZOLE
CAS Reg.No.(or other ID)	5406-97-3
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	79411
IUPAC Name	5-chloro-1,3-benzothiazole-2-thiolate;1-dodecylpyridin-1-ium
InChI	InChI=1S/C17H30N.C7H4ClNS2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;8-4-1-2-6-5(3-4)9-7(10)11-6/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H,(H,9,10)/q+1;/p-1
InChI Key	NPUUGQIQOUWACG-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCC[N+]1=CC=CC=C1.C1=CC2=C(C=C1Cl)N=C(S2)[S-]
Molecular Formula	C24H33ClN2S2
Wikipedia	laurylpyridinium 5-chloro-2-mercaptobenzothiazole

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	449.112
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Complexity	316.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 A A B k A A A A A A A A A A A A A A A A A W A A A A A 8 Q A A A A A A A A F g B / A A A H A Y A A A A A C A r B V i Q + w b M M E A i k A T R n R A C D 8 a B x D z h I 2 D w 4 Z p g I I O L h k 5 G E I A h g g A D I y A c Q g I A A A A I A A A I A A Q A A B A A A B A A C A A A A A A A A A A = =
Topological Polar Surface Area	46.0
Monoisotopic Mass	448.177
Exact Mass	448.177
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Thiazoles Hydrocarbon derivatives Organochlorides Aryl chlorides Benzenoids Heteroaromatic compounds Organic salts Azacyclic compounds Organosulfur compounds
Molecular Framework	Not available
Substituents	1,3-benzothiazole - Aryl chloride - Aryl halide - Pyridine - Pyridinium - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organopnictogen compound - 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).

From ClassyFire