(6Z)-2-benzyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H16N4O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-2-benzyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H16N4O2S |
| Smiles | N=C(/C1=C/c2ccc(-c3ccccc3)o2)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C23H16N4O2S/c24-21-18(14-17-11-12-19(29-17)16-9-5-2-6-10-16)22(28)25-23-27(21)26-20(30-23)13-15-7-3-1-4-8-15/h1-12,14,24H,13H2 |
| InChIK | XJLQNZVECQVUDB-UHFFFAOYSA-N |
| TotalMolweight | 412.472 |
| Molweight | 412.472 |
| MonoisotopicMass | 412.099396 |
| CLogP | 2.941 |
| CLogS | -4.431 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 305.73 |
| Relative PSA | 0.28394 |
| PolarSurfaceArea | 107.32 |
| Druglikeness | 6.0297 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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