N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-2-carboxamide
Formula:C22H17N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-2-carboxamide is a drug-like molecule.
| MolName | N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-2-carboxamide |
| MolecularFormula | C22H17N3O3S |
| Smiles | O=C(c1nc2ccccc2cc1)NCCN(C(/C(/S1)=C/c2ccccc2)=O)C1=O |
| InChI | InChI=1S/C22H17N3O3S/c26-20(18-11-10-16-8-4-5-9-17(16)24-18)23-12-13-25-21(27)19(29-22(25)28)14-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,23,26) |
| InChIK | GEFOODODWMYZFB-UHFFFAOYSA-N |
| TotalMolweight | 403.461 |
| Molweight | 403.461 |
| MonoisotopicMass | 403.099062 |
| CLogP | 3.0461 |
| CLogS | -4.754 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 297.61 |
| Relative PSA | 0.27751 |
| PolarSurfaceArea | 104.67 |
| Druglikeness | 5.7276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-2-carboxamide | 2 - N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]quinoline-2-carboxamide
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