(5S)-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-olate
PubChem CID: 90658190
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC21CCCC1 |
| Deep Smiles | CSC=NC[C@]S5)C=Ncc5cccc6)))))))[O-] |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NCC21CNCS1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-olate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H9N2OS2- |
| Scaffold Graph Node Bond Level | C1=NCC2(C=Nc3ccccc32)S1 |
| Inchi Key | FUHQSEOSBHASCH-LLVKDONJSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | spirobrassinin |
| Esol Class | Soluble |
| Functional Groups | CSC1=NCCS1, cN=C(C)[O-] |
| Compound Name | (5S)-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-olate |
| Exact Mass | 249.016 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 249.016 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 249.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/p-1/t11-/m1/s1 |
| Smiles | CSC1=NC[C@@]2(S1)C3=CC=CC=C3N=C2[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15202903 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729