2-Methyl-5-methoxythiazole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methyl-5-methoxythiazole |
| CAS number | 38205-64-0 |
| COE number | 736 |
| JECFA number | 1057 |
| Flavouring type | substances |
| FL No. | 15.002 |
| 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 | 61976 |
| IUPAC Name | 5-methoxy-2-methyl-1,3-thiazole |
| InChI | InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3 |
| InChI Key | KNHWRHAKUZHDQP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC=C(S1)OC |
| Molecular Formula | C5H7NOS |
| Wikipedia | 5-methoxy-2-methylthiazole |
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 | 78.8 |
| 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 W A A A A A A A A A A A A A A A A A B g A A A H g Q A A A A A A A D B w g Y u h R I I F A i k A B A n R A Q A + K B R S D h A Q A w b A A A G A A A A A A A B A A A A A A C w 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 | 50.4 |
| Monoisotopic Mass | 129.025 |
| Exact Mass | 129.025 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9684 |
| Human Intestinal Absorption | HIA+ | 0.9825 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.8219 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9361 |
| Non-inhibitor | 0.9899 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8728 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6538 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7657 |
| CYP450 2D6 Substrate | Non-substrate | 0.7976 |
| CYP450 3A4 Substrate | Non-substrate | 0.6494 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7719 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7753 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8843 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6052 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9524 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5797 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9720 |
| Non-inhibitor | 0.9391 | |
| AMES Toxicity | Non AMES toxic | 0.5102 |
| Carcinogens | Non-carcinogens | 0.9320 |
| Fish Toxicity | High FHMT | 0.8893 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5578 |
| Honey Bee Toxicity | High HBT | 0.7877 |
| Biodegradation | Not ready biodegradable | 0.8239 |
| Acute Oral Toxicity | III | 0.7763 |
| Carcinogenicity (Three-class) | Non-required | 0.4806 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4789 | LogS |
| Caco-2 Permeability | 1.2767 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0359 | LD50, mol/kg |
| Fish Toxicity | 1.9386 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2477 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,5-disubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - 2,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only. |
From ClassyFire