(2E)-3-morpholin-4-yl-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanenitrile
Formula:C22H18N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E)-3-morpholin-4-yl-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanenitrile is a drug-like molecule.
| MolName | (2E)-3-morpholin-4-yl-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanenitrile |
| MolecularFormula | C22H18N4O3S |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C(/N(C1=O)c2ccccc2)\S/C1=C\c1ncccc1 |
| InChI | InChI=1S/C22H18N4O3S/c23-15-18(20(27)25-10-12-29-13-11-25)22-26(17-7-2-1-3-8-17)21(28)19(30-22)14-16-6-4-5-9-24-16/h1-9,14H,10-13H2 |
| InChIK | YCDAJYOHBKWSTQ-UHFFFAOYSA-N |
| TotalMolweight | 418.476 |
| Molweight | 418.476 |
| MonoisotopicMass | 418.109961 |
| CLogP | 2.2944 |
| CLogS | -3.74 |
| H Acceptors | 7 |
| TotalSurfaceArea | 312.75 |
| Relative PSA | 0.27242 |
| PolarSurfaceArea | 111.83 |
| Druglikeness | 0.61564 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (2E)-3-morpholin-4-yl-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanenitrile | 2 - (2E)-3-morpholin-4-yl-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanenitrile
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