(2E)-5-amino-2-benzylidene-7-(3-bromophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C22H13N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-5-amino-2-benzylidene-7-(3-bromophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is a drug-like molecule.
| MolName | (2E)-5-amino-2-benzylidene-7-(3-bromophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C22H13N4OBrS |
| Smiles | NC(N(C(/C(/S1)=C\c2ccccc2)=O)C1=C(C1c2cccc(Br)c2)C#N)=C1C#N |
| InChI | InChI=1S/C22H13BrN4OS/c23-15-8-4-7-14(10-15)19-16(11-24)20(26)27-21(28)18(29-22(27)17(19)12-25)9-13-5-2-1-3-6-13/h1-10,19H,26H2/t19-/m1/s1 |
| InChIK | BCBGIROMOXQRLY-LJQANCHMSA-N |
| TotalMolweight | 461.342 |
| Molweight | 461.342 |
| MonoisotopicMass | 459.999342 |
| CLogP | 4.4282 |
| CLogS | -7.51 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 305.18 |
| Relative PSA | 0.25057 |
| PolarSurfaceArea | 119.21 |
| Druglikeness | -2.2178 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-2-benzylidene-7-(3-bromophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2E)-5-amino-2-benzylidene-7-(3-bromophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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