(5E)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H15NO3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H15NO3S |
| Smiles | O=C(/C(/S1)=C\c(c2ccccc2cc2)c2OCc2ccccc2)NC1=O |
| InChI | InChI=1S/C21H15NO3S/c23-20-19(26-21(24)22-20)12-17-16-9-5-4-8-15(16)10-11-18(17)25-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23,24) |
| InChIK | BOKHNUQEKJSCNC-UHFFFAOYSA-N |
| TotalMolweight | 361.42 |
| Molweight | 361.42 |
| MonoisotopicMass | 361.077264 |
| CLogP | 4.0319 |
| CLogS | -6.096 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 267.04 |
| Relative PSA | 0.24352 |
| PolarSurfaceArea | 80.7 |
| Druglikeness | 2.7855 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
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