(2E,4E,7S)-8,8,8-trichloro-7-methyl-N-[(1R)-2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide
PubChem CID: 162884660
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 70.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E,7S)-8,8,8-trichloro-7-methyl-N-[(1R)-2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C16H21Cl3N2OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCVQKFJHXSGUHH-QVDRAGQWSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.04 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.741 |
| Compound Name | (2E,4E,7S)-8,8,8-trichloro-7-methyl-N-[(1R)-2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.044 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.044 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 395.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.706724165217391 |
| Inchi | InChI=1S/C16H21Cl3N2OS/c1-11(2)14(15-20-9-10-23-15)21-13(22)8-6-4-5-7-12(3)16(17,18)19/h4-6,8-12,14H,7H2,1-3H3,(H,21,22)/b5-4+,8-6+/t12-,14+/m0/s1 |
| Smiles | C[C@@H](C/C=C/C=C/C(=O)N[C@@H](C1=NC=CS1)C(C)C)C(Cl)(Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients