5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE MIXT. WITH 2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE

General Information

Mainterm	5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE MIXT. WITH 2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE
CAS Reg.No.(or other ID)	50815-77-5
Regnum	176.300

From www.fda.gov

Computed Descriptors

2D Structure
CID	39799
IUPAC Name	dicalcium;5-chloro-2-methyl-1,2-thiazol-3-one;2-methyl-1,2-thiazol-3-one;tetrachloride
InChI	InChI=1S/C4H4ClNOS.C4H5NOS.2Ca.4ClH/c1-6-4(7)2-3(5)8-6;1-5-4(6)2-3-7-5;;;;;;/h2H,1H3;2-3H,1H3;;;41H/q;;2+2;;;;/p-4
InChI Key	JSVFEAYHGZMFLS-UHFFFAOYSA-J
Canonical SMILES	CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Ca+2].[Ca+2]
Molecular Formula	C8H9Ca2Cl5N2O2S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	486.698
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Complexity	277.0
CACTVS Substructure Key Fingerprint	A A A D c c B z M A B n A A g A A A A A A A A A A A A A A Q I A A A A A A A A A A A A A A A A A A A A A H g Y A Q A A A C A K F w A S C A A I A A A C I A C F S E A C A A A A A A A A I A A A I A E A A A A A A A A A A A A A A A g A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	91.2
Monoisotopic Mass	483.78
Exact Mass	485.777
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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	8

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Aryl halides
Subclass	Aryl chlorides
Intermediate Tree Nodes	Not available
Direct Parent	Aryl chlorides
Alternative Parents	Organopnictogen compounds Organochlorides Organic calcium salts Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Lactams Thiazoles Organic oxides Organooxygen compounds Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organic metal halides
Molecular Framework	Not available
Substituents	Aryl chloride - Azole - Thiazole - Vinylogous halide - Heteroaromatic compound - Lactam - Organic calcium salt - Organic metal halide - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic chloride salt - Hydrocarbon derivative - Organic salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.

From ClassyFire