2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
PubChem CID: 9603807
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | KBIXAIUNORCLFE-XFXZXTDPSA-N, 2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole, Formaldehyde ((2Z)-7-chloro-3-methyl-1,3-benzothiazol-2(3H)-ylidene)hydrazone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Deep Smiles | C=N/N=csccn5C))cccc6Cl |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzothiazoles |
| Scaffold Graph Node Level | NC1NC2CCCCC2S1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-7-chloro-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8ClN3S |
| Scaffold Graph Node Bond Level | N=c1[nH]c2ccccc2s1 |
| Inchi Key | KBIXAIUNORCLFE-XFXZXTDPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole |
| Esol Class | Moderately soluble |
| Functional Groups | C=N/N=c, cCl, cn(c)C, csc |
| Compound Name | 2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole |
| Exact Mass | 225.013 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.013 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 225.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H8ClN3S/c1-11-12-9-13(2)7-5-3-4-6(10)8(7)14-9/h3-5H,1H2,2H3/b12-9- |
| Smiles | CN\1C2=C(C(=CC=C2)Cl)S/C1=N\N=C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965