(5Z)-5-benzylidene-3-[(pyridin-2-ylamino)methyl]-1,3-thiazolidine-2,4-dione
Formula:C16H13N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-benzylidene-3-[(pyridin-2-ylamino)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-benzylidene-3-[(pyridin-2-ylamino)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C16H13N3O2S |
| Smiles | O=C(/C(/S1)=C/c2ccccc2)N(CNc2ncccc2)C1=O |
| InChI | InChI=1S/C16H13N3O2S/c20-15-13(10-12-6-2-1-3-7-12)22-16(21)19(15)11-18-14-8-4-5-9-17-14/h1-10H,11H2,(H,17,18) |
| InChIK | HKHHYUJIBHYMRN-UHFFFAOYSA-N |
| TotalMolweight | 311.364 |
| Molweight | 311.364 |
| MonoisotopicMass | 311.072847 |
| CLogP | 2.2542 |
| CLogS | -4.338 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 231.5 |
| Relative PSA | 0.30043 |
| PolarSurfaceArea | 87.6 |
| Druglikeness | 3.7871 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| 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 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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