(5E)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C25H25N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C25H25N3O2S2 |
| Smiles | O=C(CCN(C(/C(/S1)=C\C=C\c2ccccc2)=O)C1=S)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C25H25N3O2S2/c29-23(27-18-16-26(17-19-27)21-11-5-2-6-12-21)14-15-28-24(30)22(32-25(28)31)13-7-10-20-8-3-1-4-9-20/h1-13H,14-19H2 |
| InChIK | RJIJJMYGAYAKPR-UHFFFAOYSA-N |
| TotalMolweight | 463.625 |
| Molweight | 463.625 |
| MonoisotopicMass | 463.138817 |
| CLogP | 3.4319 |
| CLogS | -4.539 |
| H Acceptors | 5 |
| TotalSurfaceArea | 356.39 |
| Relative PSA | 0.2307 |
| PolarSurfaceArea | 101.25 |
| Druglikeness | 7.7645 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off