(5Z)-3-benzyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C24H22N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-benzyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-benzyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C24H22N4O4S |
| Smiles | O=C(/C(/S1)=C/C2=C(NCC3OCCC3)N=C(C=CC=C3)N3C2=O)N(Cc2ccccc2)C1=O |
| InChI | InChI=1S/C24H22N4O4S/c29-22-18(13-19-23(30)28(24(31)33-19)15-16-7-2-1-3-8-16)21(25-14-17-9-6-12-32-17)26-20-10-4-5-11-27(20)22/h1-5,7-8,10-11,13,17,25H,6,9,12,14-15H2/t17-/m1/s1 |
| InChIK | KQMRJDGMMXCULA-QGZVFWFLSA-N |
| TotalMolweight | 462.529 |
| Molweight | 462.529 |
| MonoisotopicMass | 462.136176 |
| CLogP | 1.3279 |
| CLogS | -5.109 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 336.96 |
| Relative PSA | 0.28692 |
| PolarSurfaceArea | 116.61 |
| Druglikeness | 4.443 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5Z)-3-benzyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-benzyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
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