2,4,5-Trimethylthiazole
PubChem CID: 61653
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| Compound Synonyms | 2,4,5-Trimethylthiazole, 13623-11-5, trimethyl thiazole, Trimethylthiazole, 2,4,5-Trimethyl-1,3-thiazole, Thiazole, trimethyl-, trimethyl-1,3-thiazole, Thiazole, 2,4,5-trimethyl-, FEMA No. 3325, 2,4,5-trimethyl thiazole, MFCD00005332, UNII-6393273PE0, EINECS 237-107-9, NSC 170614, NSC-170614, 6393273PE0, DTXSID5065564, CHEBI:78738, THIAZOLE, 2,4,5-TRIMETHYL, 2,4,5-TRIMETHYL THIAZOLE [FHFI], trimethyl-thiazole, Trioctyltrimellitate, 2,5-Trimethylthiazole, A1AFC, 2,4,5-trimethylthiazol, Thiazole,4,5-trimethyl-, 2,4,5-Trimethyl-Thiazole, SCHEMBL77218, DTXCID4034362, FEMA 3325, 2,4,5-Trimethylthiazole, 98%, 2,4,5-Trimethyl-1,3-thiazole #, NSC170614, Thiazole, 2,4,5-trimethyl-(8CI), AKOS015842579, HY-W100945, 2,4,5-Trimethylthiazole, >=98%, FG, BS-42217, SY048881, DB-003801, Thiazole, 2,4,5-trimethyl-(8CI)(9CI), CS-0153587, NS00021619, T1068, Thiazole, 2,4,5-trimethyl- (8CI)(9CI), D92445, EN300-722349, A807044, Q27147934, 237-107-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Thiazole alkaloids |
| Deep Smiles | Ccsccn5)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Azoles |
| Description | Present in coffee, cooked meats and cooked potatoes. Flavouring ingredient. Trimethylthiazole is found in many foods, some of which are tea, animal foods, kohlrabi, and coffee and coffee products. |
| Scaffold Graph Node Level | C1CSCN1 |
| Classyfire Subclass | Thiazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,5-trimethyl-1,3-thiazole |
| Prediction Hob | 1.0 |
| Class | Azoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Thiazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NS |
| Scaffold Graph Node Bond Level | c1cscn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAMPVSWRQZNDQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,4,5-Trimethyl-1,3-thiazole, 2,4,5-Trimethyl-thiazole, 2,4,5-Trimethylthiazole, FEMA 3325, Thiazole, 2,4,5-trimethyl-, Thiazole, 2,4,5-trimethyl- (8CI)(9CI), Thiazole, trimethyl-, Trimethyl-thiazole, Thiazole, 2,4,5-trimethyl- (8ci)(9ci), Trimethylthiazole, 2,4,5-trimethyl-thiazole |
| Substituent Name | 2,4,5-trisubstituted 1,3-thiazole, Heteroaromatic compound, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cnc, csc |
| Compound Name | 2,4,5-Trimethylthiazole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 127.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 127.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4457144 |
| Inchi | InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 |
| Smiles | CC1=C(SC(=N1)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2,4,5-trisubstituted thiazoles |
| Np Classifier Superclass | Serine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all