(2E)-5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C22H12N4OBr2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)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-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C22H12N4OBr2S |
| Smiles | NC(N(C(/C(/S1)=C\c2cccc(Br)c2)=O)C1=C(C1c2cc(Br)ccc2)C#N)=C1C#N |
| InChI | InChI=1S/C22H12Br2N4OS/c23-14-5-1-3-12(7-14)8-18-21(29)28-20(27)16(10-25)19(17(11-26)22(28)30-18)13-4-2-6-15(24)9-13/h1-9,19H,27H2/t19-/m0/s1 |
| InChIK | UHBYSHZMUZZXAH-IBGZPJMESA-N |
| TotalMolweight | 540.238 |
| Molweight | 540.238 |
| MonoisotopicMass | 537.909853 |
| CLogP | 5.1534 |
| CLogS | -8.344 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 323.81 |
| Relative PSA | 0.23616 |
| PolarSurfaceArea | 119.21 |
| Druglikeness | -2.2178 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| 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 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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