(2E)-5-amino-8-benzoyl-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbothioamide
Formula:C28H21N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E)-5-amino-8-benzoyl-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbothioamide is a drug-like molecule.
| MolName | (2E)-5-amino-8-benzoyl-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbothioamide |
| MolecularFormula | C28H21N3O2S2 |
| Smiles | NC(C(C1c2ccccc2)=C(N)N(C(/C(/S2)=C\c3ccccc3)=O)C2=C1C(c1ccccc1)=O)=S |
| InChI | InChI=1S/C28H21N3O2S2/c29-25-23(26(30)34)21(18-12-6-2-7-13-18)22(24(32)19-14-8-3-9-15-19)28-31(25)27(33)20(35-28)16-17-10-4-1-5-11-17/h1-16,21H,29H2,(H2,30,34)/t21-/m0/s1 |
| InChIK | JAVKNELOGNMKGX-NRFANRHFSA-N |
| TotalMolweight | 495.626 |
| Molweight | 495.626 |
| MonoisotopicMass | 495.107517 |
| CLogP | 4.5643 |
| CLogS | -8.184 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 361.87 |
| Relative PSA | 0.29198 |
| PolarSurfaceArea | 146.81 |
| Druglikeness | 4.1457 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; thio-amide/urea |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2E)-5-amino-8-benzoyl-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbothioamide | 2 - (2E)-5-amino-8-benzoyl-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carbothioamide
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