5-(S)-Thioacetamidomethyl-3-[4'-methoxycarbonyl-3'-fluorophenyl]oxazoli-dine-2-one
PubChem CID: 9883806
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| Compound Synonyms | KQCYXKDOITUFSY-JTQLQIEISA-N, 5-(S)-Thioacetamidomethyl-3-[4'-methoxycarbonyl-3'-fluorophenyl]oxazoli-dine-2-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | KQCYXKDOITUFSY-JTQLQIEISA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | 5-(S)-Thioacetamidomethyl-3-[4'-methoxycarbonyl-3'-fluorophenyl]oxazoli-dine-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.074 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7809819818181816 |
| Inchi | InChI=1S/C14H15FN2O4S/c1-8(22)16-6-10-7-17(14(19)21-10)9-3-4-11(12(15)5-9)13(18)20-2/h3-5,10H,6-7H2,1-2H3,(H,16,22)/t10-/m0/s1 |
| Smiles | CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C(=O)OC)F |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H15FN2O4S |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients