(6E)-2-benzyl-5-imino-6-(naphthalen-1-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H16N4OS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(6E)-2-benzyl-5-imino-6-(naphthalen-1-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6E)-2-benzyl-5-imino-6-(naphthalen-1-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H16N4OS |
| Smiles | N=C(/C1=C\c2cccc3ccccc23)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C23H16N4OS/c24-21-19(14-17-11-6-10-16-9-4-5-12-18(16)17)22(28)25-23-27(21)26-20(29-23)13-15-7-2-1-3-8-15/h1-12,14,24H,13H2 |
| InChIK | HAKSCSUMNNIRKX-UHFFFAOYSA-N |
| TotalMolweight | 396.473 |
| Molweight | 396.473 |
| MonoisotopicMass | 396.104481 |
| CLogP | 3.1965 |
| CLogS | -4.577 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 290.88 |
| Relative PSA | 0.24993 |
| PolarSurfaceArea | 94.18 |
| Druglikeness | 5.2368 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6E)-2-benzyl-5-imino-6-(naphthalen-1-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6E)-2-benzyl-5-imino-6-(naphthalen-1-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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