ContaminantDB: S-1,3-benzothiazol-2-yl (2Z)-(2-amino-1,3-thiazol-4-yl)[(trityloxy)imino]ethanethioate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:23:58 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044586

Identification

Common Name

S-1,3-benzothiazol-2-yl (2Z)-(2-amino-1,3-thiazol-4-yl)[(trityloxy)imino]ethanethioate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₃₁H₂₂N₄O₂S₃

Average Molecular Mass

578.720 g/mol

Monoisotopic Mass

578.090 g/mol

CAS Registry Number

143183-03-3

IUPAC Name

1-(1,3-benzothiazol-2-ylsulfanyl)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-[(triphenylmethoxy)imino]ethan-1-one

Traditional Name

1-(1,3-benzothiazol-2-ylsulfanyl)-2-(2-imino-3H-1,3-thiazol-4-yl)-2-[(triphenylmethoxy)imino]ethanone

SMILES

N=C1NC(=CS1)C(=NOC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)SC1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)

InChI Key

UYVFYQGIARQHJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
1,3-benzothiazole
Aryl thioether
2,4-disubstituted 1,3-thiazole
Monocyclic benzene moiety
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Thiazole
Amino acid or derivatives
Thiocarboxylic acid ester
Carbothioic s-ester
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary amine
Amine
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.00086 g/L	ALOGPS
logP	6.6	ALOGPS
logP	9.29	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.94 m³·mol⁻¹	ChemAxon
Polarizability	60.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0020090000-9ed811a360941a7dbfbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fb9-0211190000-5f1437646ea77cc61d8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-2290000000-bfd593fe5f5067bcf1ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-0400090000-24e11313c8fc88ca6fb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-fd0a8cc00a6a4f546085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2900000000-3efa40f9fac78f9e5545	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

53394905

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

S-1,3-benzothiazol-2-yl (2Z)-(2-amino-1,3-thiazol-4-yl)[(trityloxy)imino]ethanethioate (CHEM044586)

Structure for CHEM044586: S-1,3-benzothiazol-2-yl (2Z)-(2-amino-1,3-thiazol-4-yl)[(trityloxy)imino]ethanethioate