3-Methyl-5-phenyl-1,2-thiazole
PubChem CID: 600269
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| Compound Synonyms | 3-Methyl-5-phenylisothiazole, 1732-45-2, 3-methyl-5-phenyl-1,2-thiazole, Isothiazole, 3-methyl-5-phenyl-, SCHEMBL8113541, DTXSID90344905, UAHWBAYZJSQQJY-UHFFFAOYSA-N, BAA73245, EN300-264426, 999-042-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Deep Smiles | Ccnscc5)cccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCNS2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-5-phenyl-1,2-thiazole |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NS |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccns2)cc1 |
| Inchi Key | UAHWBAYZJSQQJY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methyl-5-phenyl-isothiazole |
| Esol Class | Soluble |
| Functional Groups | cnsc |
| Compound Name | 3-Methyl-5-phenyl-1,2-thiazole |
| Exact Mass | 175.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 175.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H9NS/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3 |
| Smiles | CC1=NSC(=C1)C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogon (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20518303