(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C21H19N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C21H19N3O3S2 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(N2c3ccccc3)=O)/SC2=S)c1N1CCCCC1)=O |
| InChI | InChI=1S/C21H19N3O3S2/c25-20-19(29-21(28)23(20)16-7-3-1-4-8-16)14-15-13-17(24(26)27)9-10-18(15)22-11-5-2-6-12-22/h1,3-4,7-10,13-14H,2,5-6,11-12H2 |
| InChIK | LIYSUJUXSIMVQO-UHFFFAOYSA-N |
| TotalMolweight | 425.532 |
| Molweight | 425.532 |
| MonoisotopicMass | 425.086782 |
| CLogP | 2.8037 |
| CLogS | -6.435 |
| H Acceptors | 6 |
| TotalSurfaceArea | 311.75 |
| Relative PSA | 0.3081 |
| PolarSurfaceArea | 126.76 |
| Druglikeness | -2.6548 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
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