2-(1,3-benzothiazol-2-ylsulfanyl)-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
Formula:C22H15N5OS2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one |
| MolecularFormula | C22H15N5OS2 |
| Smiles | O=C1N(C=CC=C2)C2=NC(Sc2nc(cccc3)c3s2)=C1/C=N\Nc1ccccc1 |
| InChI | InChI=1S/C22H15N5OS2/c28-21-16(14-23-26-15-8-2-1-3-9-15)20(25-19-12-6-7-13-27(19)21)30-22-24-17-10-4-5-11-18(17)29-22/h1-14,26H |
| InChIK | DLLQJLWLNJUPCZ-UHFFFAOYSA-N |
| TotalMolweight | 429.527 |
| Molweight | 429.527 |
| MonoisotopicMass | 429.0718 |
| CLogP | 4.8058 |
| CLogS | -5.364 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.97 |
| Relative PSA | 0.31614 |
| PolarSurfaceArea | 123.49 |
| Druglikeness | 5.4167 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
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