(6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C20H10N4O3ClFS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C20H10N4O3ClFS |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)cc(Cl)c3F)o2)N2N=C(c3ccco3)SC2=NC1=O |
| InChI | InChI=1S/C20H10ClFN4O3S/c21-13-8-10(3-5-14(13)22)15-6-4-11(29-15)9-12-17(23)26-20(24-18(12)27)30-19(25-26)16-2-1-7-28-16/h1-9,23H |
| InChIK | ORPOHEUQQOOAED-UHFFFAOYSA-N |
| TotalMolweight | 440.841 |
| Molweight | 440.841 |
| MonoisotopicMass | 440.014616 |
| CLogP | 3.778 |
| CLogS | -6.455 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 303.43 |
| Relative PSA | 0.3326 |
| PolarSurfaceArea | 120.46 |
| Druglikeness | 4.2988 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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