(6Z)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H19N5O3Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H19N5O3Cl2S |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)cc(Cl)c3Cl)o2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C23H19Cl2N5O3S/c24-16-6-4-13(10-17(16)25)18-7-5-14(33-18)11-15-21(26)30-23(27-22(15)32)34-19(28-30)12-20(31)29-8-2-1-3-9-29/h4-7,10-11,26H,1-3,8-9,12H2 |
| InChIK | NRLBJJWRQRDFLR-UHFFFAOYSA-N |
| TotalMolweight | 516.408 |
| Molweight | 516.408 |
| MonoisotopicMass | 515.058564 |
| CLogP | 3.2424 |
| CLogS | -5.099 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 360.16 |
| Relative PSA | 0.28709 |
| PolarSurfaceArea | 127.63 |
| Druglikeness | 6.0576 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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