ContaminantDB: Dithiazanine iodide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:38:50 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004249

Identification

Common Name

Dithiazanine iodide

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Bis(3-ethylbenzothiazolyl))pentamethine cyanine iodide	ChEBI
3,3'-Diethyl-2,2'-thiadicarbocyanine iodide	ChEBI
3,3'-Diethyldithiacarbodicyanine iodide	ChEBI
3,3'-Diethylpentamethinethiacyanine iodide	ChEBI
3,3'-Diethylthiadicarbocyanine iodide	ChEBI
3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide	ChEBI
C5-Thiacyanine	ChEBI
Diethylthiadicarbocyanine iodide	ChEBI
Dithiazanini iodidum	ChEBI
Iodure de dithiazanine	ChEBI
Ioduro de ditiazanina	ChEBI
Thiadicarbocyanine (C5) dye	ChEBI
Dizan	MeSH
3,3' Diethylthiadicarbocyanine	MeSH
Cyanine dye dis-C2-(5)	MeSH
3,3'-Diethylthiadicarbocyanine	MeSH
Dithiazanine	MeSH
Iodide, dithiazanine	MeSH
Dithiazanine iodide	MeSH

Chemical Formula

C₂₃H₂₃IN₂S₂

Average Molecular Mass

518.480 g/mol

Monoisotopic Mass

518.035 g/mol

CAS Registry Number

514-73-8

IUPAC Name

3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide

Traditional Name

dithiazanine iodide

SMILES

[I-].CCN1C(SC2=CC=CC=C12)=CC=CC=CC1=[N+](CC)C2=CC=CC=C2S1

InChI Identifier

InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1

InChI Key

MNQDKWZEUULFPX-UHFFFAOYSA-M

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

Benzo-thiazole
1,2-benzothiazole
1,3-benzothiazole
Aryl thioether
Benzenoid
Thiazole
Azole
Heteroaromatic compound
Ketene acetal or derivatives
Azacycle
Organic iodide salt
Organic salt
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic iodide salt (CHEBI:228275 )
benzothiazoles (CHEBI:228275 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00025 g/L	ALOGPS
logP	1.49	ALOGPS
logP	2.52	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.44 m³·mol⁻¹	ChemAxon
Polarizability	46.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-412c20cc546f8e70b910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-412c20cc546f8e70b910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-412c20cc546f8e70b910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-3e050c498b9fdbf1e813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-3e050c498b9fdbf1e813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-3e050c498b9fdbf1e813	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001680

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dithiazanine_iodide

Chemspider ID

Not Available

ChEBI ID

228275

PubChem Compound ID

10578

Kegg Compound ID

C18391

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dithiazanine iodide (CHEM004249)

Structure for CHEM004249: Dithiazanine iodide