(6Z)-2-benzyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C26H20N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-benzyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-benzyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C26H20N4O2S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc2ccccc2)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C26H20N4O2S/c27-24-22(15-19-11-13-21(14-12-19)32-17-20-9-5-2-6-10-20)25(31)28-26-30(24)29-23(33-26)16-18-7-3-1-4-8-18/h1-15,27H,16-17H2 |
| InChIK | KJCOASQZIDDFJN-UHFFFAOYSA-N |
| TotalMolweight | 452.537 |
| Molweight | 452.537 |
| MonoisotopicMass | 452.130696 |
| CLogP | 3.3502 |
| CLogS | -4.312 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 339.8 |
| Relative PSA | 0.24338 |
| PolarSurfaceArea | 103.41 |
| Druglikeness | 5.0136 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-2-benzyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-benzyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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