N-(2-cyanoethyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
Formula:C25H23N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-(2-cyanoethyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide is a drug-like molecule.
| MolName | N-(2-cyanoethyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide |
| MolecularFormula | C25H23N3O2S2 |
| Smiles | N#CCCN(C(CCCN(C(/C(/S1)=C/C=C/c2ccccc2)=O)C1=S)=O)c1ccccc1 |
| InChI | InChI=1S/C25H23N3O2S2/c26-17-9-19-27(21-13-5-2-6-14-21)23(29)16-8-18-28-24(30)22(32-25(28)31)15-7-12-20-10-3-1-4-11-20/h1-7,10-15H,8-9,16,18-19H2 |
| InChIK | KXYKNBOPHJFQBG-UHFFFAOYSA-N |
| TotalMolweight | 461.609 |
| Molweight | 461.609 |
| MonoisotopicMass | 461.123167 |
| CLogP | 4.1106 |
| CLogS | -5.958 |
| H Acceptors | 5 |
| TotalSurfaceArea | 367.54 |
| Relative PSA | 0.25094 |
| PolarSurfaceArea | 121.8 |
| Druglikeness | -3.7156 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-(2-cyanoethyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide | 2 - N-(2-cyanoethyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
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