2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
Formula:C21H18N6O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide is a drug-like molecule.
| MolName | 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide |
| MolecularFormula | C21H18N6O3S3 |
| Smiles | O=C(CSc1nnc(Nc2ccccc2)s1)NCCN(C(/C(/S1)=C\c2cnccc2)=O)C1=O |
| InChI | InChI=1S/C21H18N6O3S3/c28-17(13-31-20-26-25-19(33-20)24-15-6-2-1-3-7-15)23-9-10-27-18(29)16(32-21(27)30)11-14-5-4-8-22-12-14/h1-8,11-12H,9-10,13H2,(H,23,28)(H,24,25) |
| InChIK | YHTVJPPTGPGGAK-UHFFFAOYSA-N |
| TotalMolweight | 498.611 |
| Molweight | 498.611 |
| MonoisotopicMass | 498.060249 |
| CLogP | 2.7561 |
| CLogS | -5.128 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 358.94 |
| Relative PSA | 0.4286 |
| PolarSurfaceArea | 196.02 |
| Druglikeness | 7.1742 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide | 2 - 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
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