(6E)-2-benzylsulfanyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H16N4O2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6E)-2-benzylsulfanyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6E)-2-benzylsulfanyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H16N4O2S2 |
| Smiles | N=C(/C1=C\c2ccc(-c3ccccc3)o2)N2N=C(SCc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C23H16N4O2S2/c24-20-18(13-17-11-12-19(29-17)16-9-5-2-6-10-16)21(28)25-22-27(20)26-23(31-22)30-14-15-7-3-1-4-8-15/h1-13,24H,14H2 |
| InChIK | JYESIIJEEQEHPO-UHFFFAOYSA-N |
| TotalMolweight | 444.538 |
| Molweight | 444.538 |
| MonoisotopicMass | 444.071466 |
| CLogP | 4.4248 |
| CLogS | -6.24 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 323.22 |
| Relative PSA | 0.32269 |
| PolarSurfaceArea | 132.62 |
| Druglikeness | 5.3402 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6E)-2-benzylsulfanyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6E)-2-benzylsulfanyl-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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