(5E)-5-benzylidene-3-[(2-bromoanilino)methyl]-1,3-thiazolidine-2,4-dione
Formula:C17H13N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-benzylidene-3-[(2-bromoanilino)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-benzylidene-3-[(2-bromoanilino)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H13N2O2BrS |
| Smiles | O=C(/C(/S1)=C\c2ccccc2)N(CNc(cccc2)c2Br)C1=O |
| InChI | InChI=1S/C17H13BrN2O2S/c18-13-8-4-5-9-14(13)19-11-20-16(21)15(23-17(20)22)10-12-6-2-1-3-7-12/h1-10,19H,11H2 |
| InChIK | QZAVZPUPRARYDL-UHFFFAOYSA-N |
| TotalMolweight | 389.272 |
| Molweight | 389.272 |
| MonoisotopicMass | 387.988109 |
| CLogP | 3.6289 |
| CLogS | -5.442 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 251.37 |
| Relative PSA | 0.23304 |
| PolarSurfaceArea | 74.71 |
| Druglikeness | 1.9971 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-5-benzylidene-3-[(2-bromoanilino)methyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-benzylidene-3-[(2-bromoanilino)methyl]-1,3-thiazolidine-2,4-dione
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