(6Z)-2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C26H18N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C26H18N4O4S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc2ccccc2)N2N=C(c(cc3)cc4c3OCO4)SC2=NC1=O |
| InChI | InChI=1S/C26H18N4O4S/c27-23-20(12-16-6-9-19(10-7-16)32-14-17-4-2-1-3-5-17)24(31)28-26-30(23)29-25(35-26)18-8-11-21-22(13-18)34-15-33-21/h1-13,27H,14-15H2 |
| InChIK | XVZYBKKZHAVMJT-UHFFFAOYSA-N |
| TotalMolweight | 482.519 |
| Molweight | 482.519 |
| MonoisotopicMass | 482.104876 |
| CLogP | 4.4031 |
| CLogS | -6.315 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 346.3 |
| Relative PSA | 0.29656 |
| PolarSurfaceArea | 121.87 |
| Druglikeness | 4.8422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off