2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE

General Information

Mainterm	2-METHYL-4-ISOTHIAZOLIN-3-ONE CALCIUM CHLORIDE
CAS Reg.No.(or other ID)	57373-20-3
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	42294
IUPAC Name	calcium;2-methyl-1,2-thiazol-3-one;dichloride
InChI	InChI=1S/C4H5NOS.Ca.2ClH/c1-5-4(6)2-3-7-5;;;/h2-3H,1H3;;2*1H/q;+2;;/p-2
InChI Key	ZNUJLBVUZKNDOW-UHFFFAOYSA-L
Canonical SMILES	CN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]
Molecular Formula	C4H5CaCl2NOS
Wikipedia	2-methyl-4-isothiazolin-3-one calcium chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	226.128
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	121.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i I A B G A A g A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H g Q A Q A A A C A C 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	45.6
Monoisotopic Mass	224.909
Exact Mass	224.909
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	Thiazoles
Alternative Parents	Organopnictogen compounds Organic calcium salts Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Heteroaromatic compounds Azacyclic compounds Organic metal halides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Thiazole - Heteroaromatic compound - Lactam - Organic calcium salt - Organic metal halide - Azacycle - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.

From ClassyFire