(2E)-2-[(5S)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
Formula:C23H21N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E)-2-[(5S)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is a drug-like molecule.
| MolName | (2E)-2-[(5S)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile |
| MolecularFormula | C23H21N3O3S |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C(/N1c2ccccc2)\S[C@@H](Cc2ccccc2)C1=O |
| InChI | InChI=1S/C23H21N3O3S/c24-16-19(21(27)25-11-13-29-14-12-25)23-26(18-9-5-2-6-10-18)22(28)20(30-23)15-17-7-3-1-4-8-17/h1-10,20H,11-15H2/t20-/m0/s1 |
| InChIK | JDEZBWGFYMVYEN-FQEVSTJZSA-N |
| TotalMolweight | 419.504 |
| Molweight | 419.504 |
| MonoisotopicMass | 419.130362 |
| CLogP | 3.2419 |
| CLogS | -4.012 |
| H Acceptors | 6 |
| TotalSurfaceArea | 315.54 |
| Relative PSA | 0.23525 |
| PolarSurfaceArea | 98.94 |
| Druglikeness | 1.1782 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2E)-2-[(5S)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile | 2 - (2E)-2-[(5S)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
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