N-(OXYDIETHYLENE)BENZOTHIAZOLE-2-SULFENAMIDE

Mainterm	N-(OXYDIETHYLENE)BENZOTHIAZOLE-2-SULFENAMIDE
CAS Reg.No.(or other ID)	102-77-2
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7619
IUPAC Name	4-(1,3-benzothiazol-2-ylsulfanyl)morpholine
InChI	InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
InChI Key	MHKLKWCYGIBEQF-UHFFFAOYSA-N
Canonical SMILES	C1COCCN1SC2=NC3=CC=CC=C3S2
Molecular Formula	C11H12N2OS2
Wikipedia	morpholinylmercaptobenzothiazole

From Pubchem

Property Name	Property Value
Molecular Weight	252.35
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Complexity	236.0
CACTVS Substructure Key Fingerprint	A A A D c c B z I A B g 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 8 A A A H g Q A Q A A A C A j h 1 g Y w w b I I F A i k A S R i R A C D 8 a B h C j h I m D w 4 Z J g K I K L g k Z G H I A h g g A D Y y A c Q A A A A A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	252.039
Exact Mass	252.039
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9790
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5225
P-glycoprotein Substrate	Substrate	0.5829
P-glycoprotein Inhibitor	Inhibitor	0.5845
P-glycoprotein Inhibitor	Non-inhibitor	0.7896
Renal Organic Cation Transporter	Inhibitor	0.6382
Distribution
Subcellular localization	Mitochondria	0.4230
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8448
CYP450 2D6 Substrate	Non-substrate	0.6961
CYP450 3A4 Substrate	Non-substrate	0.6140
CYP450 1A2 Inhibitor	Inhibitor	0.5707
CYP450 2C9 Inhibitor	Non-inhibitor	0.8436
CYP450 2D6 Inhibitor	Non-inhibitor	0.8455
CYP450 2C19 Inhibitor	Inhibitor	0.6013
CYP450 3A4 Inhibitor	Non-inhibitor	0.7907
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8213
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.6468
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6880
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9240
Fish Toxicity	High FHMT	0.9797
Tetrahymena Pyriformis Toxicity	High TPT	0.9273
Honey Bee Toxicity	Low HBT	0.6165
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	IV	0.6183
Carcinogenicity (Three-class)	Non-required	0.4763

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5009	LogS
Caco-2 Permeability	1.2804	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4335	LD50, mol/kg
Fish Toxicity	1.5973	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6283	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Organosulfenic acid amides Sulfenyl compounds Hydrocarbon derivatives Thiazoles Benzenoids Heteroaromatic compounds Oxacyclic compounds Organonitrogen compounds Dialkyl ethers
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Morpholine - Oxazinane - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Dialkyl ether - Ether - Organosulfenic acid amide - Oxacycle - Sulfenyl compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - 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).