[2-oxo-2-[(5-phenyl-6H-1,3,4-thiadiazin-2-yl)amino]ethyl] 2-[(E)-2-phenylethenyl]quinoline-4-carboxylate
Formula:C29H22N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-[(5-phenyl-6H-1,3,4-thiadiazin-2-yl)amino]ethyl] 2-[(E)-2-phenylethenyl]quinoline-4-carboxylate is not a drug-like molecule.
| MolName | [2-oxo-2-[(5-phenyl-6H-1,3,4-thiadiazin-2-yl)amino]ethyl] 2-[(E)-2-phenylethenyl]quinoline-4-carboxylate |
| MolecularFormula | C29H22N4O3S |
| Smiles | O=C(COC(c1cc(/C=C/c2ccccc2)nc2ccccc12)=O)NC(SC1)=NN=C1c1ccccc1 |
| InChI | InChI=1S/C29H22N4O3S/c34-27(31-29-33-32-26(19-37-29)21-11-5-2-6-12-21)18-36-28(35)24-17-22(16-15-20-9-3-1-4-10-20)30-25-14-8-7-13-23(24)25/h1-17H,18-19H2,(H,31,33,34) |
| InChIK | JFGFSLHLDZASEU-UHFFFAOYSA-N |
| TotalMolweight | 506.585 |
| Molweight | 506.585 |
| MonoisotopicMass | 506.141261 |
| CLogP | 6.2942 |
| CLogS | -7.81 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 387.05 |
| Relative PSA | 0.25583 |
| PolarSurfaceArea | 118.31 |
| Druglikeness | 3.9075 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-oxo-2-[(5-phenyl-6H-1,3,4-thiadiazin-2-yl)amino]ethyl] 2-[(E)-2-phenylethenyl]quinoline-4-carboxylate | 2 - [2-oxo-2-[(5-phenyl-6H-1,3,4-thiadiazin-2-yl)amino]ethyl] 2-[(E)-2-phenylethenyl]quinoline-4-carboxylate
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