2-Propionyl-2-thiazoline
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Propionyl-2-thiazoline |
| CAS number | 29926-42-9 |
| JECFA number | 1760 |
| Flavouring type | substances |
| FL No. | 15.128 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6428990 |
| IUPAC Name | 1-(4,5-dihydro-1,3-thiazol-2-yl)propan-1-one |
| InChI | InChI=1S/C6H9NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H2,1H3 |
| InChI Key | MFQABLFJUQNPAC-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C1=NCCS1 |
| Molecular Formula | C6H9NOS |
| Wikipedia | 2-propionyl-2-thiazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 153.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 E 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 | 143.04 |
| Exact Mass | 143.04 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9539 |
| Human Intestinal Absorption | HIA+ | 0.9632 |
| Caco-2 Permeability | Caco2+ | 0.5255 |
| P-glycoprotein Substrate | Non-substrate | 0.6010 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8155 |
| Non-inhibitor | 0.9003 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5781 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5609 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8215 |
| CYP450 2D6 Substrate | Non-substrate | 0.7477 |
| CYP450 3A4 Substrate | Non-substrate | 0.6580 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6515 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7236 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7158 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6111 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9225 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5438 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8908 |
| Non-inhibitor | 0.9331 | |
| AMES Toxicity | Non AMES toxic | 0.6848 |
| Carcinogens | Non-carcinogens | 0.8530 |
| Fish Toxicity | Low FHMT | 0.9183 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8374 |
| Honey Bee Toxicity | Low HBT | 0.5137 |
| Biodegradation | Not ready biodegradable | 0.9274 |
| Acute Oral Toxicity | II | 0.4881 |
| Carcinogenicity (Three-class) | Non-required | 0.5839 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5651 | LogS |
| Caco-2 Permeability | 1.1702 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7529 | LD50, mol/kg |
| Fish Toxicity | 2.4113 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7581 | 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