(2E)-5-amino-7-(3-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C22H12N6O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-5-amino-7-(3-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is not a drug-like molecule.
| MolName | (2E)-5-amino-7-(3-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C22H12N6O5S |
| Smiles | NC(N(C(/C(/S1)=C\c2cc([N+]([O-])=O)ccc2)=O)C1=C(C1c2cc([N+]([O-])=O)ccc2)C#N)=C1C#N |
| InChI | InChI=1S/C22H12N6O5S/c23-10-16-19(13-4-2-6-15(9-13)28(32)33)17(11-24)22-26(20(16)25)21(29)18(34-22)8-12-3-1-5-14(7-12)27(30)31/h1-9,19H,25H2/t19-/m0/s1 |
| InChIK | HRPMQURERTYCRG-IBGZPJMESA-N |
| TotalMolweight | 472.44 |
| Molweight | 472.44 |
| MonoisotopicMass | 472.058989 |
| CLogP | 0.133 |
| CLogS | -7.596 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 333.89 |
| Relative PSA | 0.41124 |
| PolarSurfaceArea | 210.85 |
| Druglikeness | -5.4791 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-7-(3-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-7-(3-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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