(3S)-6-methoxy-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one
PubChem CID: 101457836
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6-methoxy-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C12H12N2O2S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPOBLWXATHXOCN-GFCCVEGCSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.794 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.252 |
| Compound Name | (3S)-6-methoxy-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.034 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0033854666666664 |
| Inchi | InChI=1S/C12H12N2O2S2/c1-16-7-3-4-8-9(5-7)14-10(15)12(8)6-13-11(17-2)18-12/h3-5H,6H2,1-2H3,(H,14,15)/t12-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@]3(CN=C(S3)SC)C(=O)N2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andropogon Jwarancusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthemis Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clathrotropis Brachypetala (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Sapinii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kalmia Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kopsia Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Petrosimonia Monandra (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients