(2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C22H12N4OCl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is a drug-like molecule.
| MolName | (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C22H12N4OCl2S |
| Smiles | NC(N(C(/C(/S1)=C\c(cccc2)c2Cl)=O)C1=C(C1c(cccc2)c2Cl)C#N)=C1C#N |
| InChI | InChI=1S/C22H12Cl2N4OS/c23-16-7-3-1-5-12(16)9-18-21(29)28-20(27)14(10-25)19(15(11-26)22(28)30-18)13-6-2-4-8-17(13)24/h1-9,19H,27H2/t19-/m0/s1 |
| InChIK | RXQCJLSGHBQUCF-IBGZPJMESA-N |
| TotalMolweight | 451.336 |
| Molweight | 451.336 |
| MonoisotopicMass | 450.010885 |
| CLogP | 4.915 |
| CLogS | -8.148 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 317.39 |
| Relative PSA | 0.24093 |
| PolarSurfaceArea | 119.21 |
| Druglikeness | -0.37426 |
| Mutagenic | none |
| Tumorigenic | high |
| 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-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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