2-ACETYL-2-THIAZOLINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ACETYL-2-THIAZOLINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 29926-41-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169110 |
| IUPAC Name | 1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone |
| InChI | InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 |
| InChI Key | FZOZFDAMVVEZSJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=NCCS1 |
| Molecular Formula | C5H7NOS |
| Wikipedia | 2-acetyl-2-thiazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 141.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i I A B A A A A 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 A A A A C A T F w A S C A A I A A A g o A I A w B A A A E A A A A B A A A A A g A A A A A A A g A A A A A A A A A A A g 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 A A = = |
| Topological Polar Surface Area | 54.7 |
| Monoisotopic Mass | 129.025 |
| Exact Mass | 129.025 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9708 |
| Human Intestinal Absorption | HIA+ | 0.9316 |
| Caco-2 Permeability | Caco2+ | 0.5268 |
| P-glycoprotein Substrate | Non-substrate | 0.6225 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9045 |
| Non-inhibitor | 0.9299 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5874 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4389 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7884 |
| CYP450 2D6 Substrate | Non-substrate | 0.7236 |
| CYP450 3A4 Substrate | Non-substrate | 0.6297 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6748 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8094 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8128 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6013 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9630 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9531 |
| Non-inhibitor | 0.9426 | |
| AMES Toxicity | Non AMES toxic | 0.6116 |
| Carcinogens | Non-carcinogens | 0.9011 |
| Fish Toxicity | Low FHMT | 0.9791 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6072 |
| Honey Bee Toxicity | Low HBT | 0.5199 |
| Biodegradation | Not ready biodegradable | 0.8553 |
| Acute Oral Toxicity | III | 0.4730 |
| Carcinogenicity (Three-class) | Non-required | 0.5221 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6011 | LogS |
| Caco-2 Permeability | 1.2942 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6277 | LD50, mol/kg |
| Fish Toxicity | 2.6518 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6744 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Thiazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-thiazoline - Ketone - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
From ClassyFire