(5E)-5-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C25H20N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C25H20N2O5S2 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(N2c3ccccc3)=O)/SC2=S)c1OCCCOc1ccccc1)=O |
| InChI | InChI=1S/C25H20N2O5S2/c28-24-23(34-25(33)26(24)19-8-3-1-4-9-19)17-18-16-20(27(29)30)12-13-22(18)32-15-7-14-31-21-10-5-2-6-11-21/h1-6,8-13,16-17H,7,14-15H2 |
| InChIK | VGVPHBVAXPIWHX-UHFFFAOYSA-N |
| TotalMolweight | 492.575 |
| Molweight | 492.575 |
| MonoisotopicMass | 492.081363 |
| CLogP | 3.7801 |
| CLogS | -6.981 |
| H Acceptors | 7 |
| TotalSurfaceArea | 367.19 |
| Relative PSA | 0.30638 |
| PolarSurfaceArea | 141.98 |
| Druglikeness | -2.6023 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[[5-nitro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
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