(2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8aH-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C22H14N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8aH-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is a drug-like molecule.
| MolName | (2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8aH-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C22H14N4OS |
| Smiles | NC(N(C(C(C#N)=C1c2ccccc2)S/C2=C/c3ccccc3)C2=O)=C1C#N |
| InChI | InChI=1S/C22H14N4OS/c23-12-16-19(15-9-5-2-6-10-15)17(13-24)22-26(20(16)25)21(27)18(28-22)11-14-7-3-1-4-8-14/h1-11,22H,25H2/t22-/m0/s1 |
| InChIK | WACHKYQELDMCKH-QFIPXVFZSA-N |
| TotalMolweight | 382.446 |
| Molweight | 382.446 |
| MonoisotopicMass | 382.088831 |
| CLogP | 3.3326 |
| CLogS | -5.73 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.55 |
| Relative PSA | 0.26686 |
| PolarSurfaceArea | 119.21 |
| Druglikeness | -0.42776 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8aH-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8aH-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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