(2E)-5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C20H12N6OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is a drug-like molecule.
| MolName | (2E)-5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C20H12N6OS |
| Smiles | NC(N(C(/C(/S1)=C\c2cnccc2)=O)C1=C(C1c2cnccc2)C#N)=C1C#N |
| InChI | InChI=1S/C20H12N6OS/c21-8-14-17(13-4-2-6-25-11-13)15(9-22)20-26(18(14)23)19(27)16(28-20)7-12-3-1-5-24-10-12/h1-7,10-11,17H,23H2/t17-/m0/s1 |
| InChIK | MLPJCGWOZLDHGC-KRWDZBQOSA-N |
| TotalMolweight | 384.422 |
| Molweight | 384.422 |
| MonoisotopicMass | 384.079329 |
| CLogP | 1.7012 |
| CLogS | -5.086 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 284.07 |
| Relative PSA | 0.34643 |
| PolarSurfaceArea | 144.99 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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