(2Z)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
Formula:C28H24N3O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is not a drug-like molecule.
| MolName | (2Z)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one |
| MolecularFormula | C28H24N3O2F3S |
| Smiles | O=C(CN(c(cccc1)c1S/C1=C\c2ccc(C(F)(F)F)cc2)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C28H24F3N3O2S/c29-28(30,31)21-12-10-20(11-13-21)18-25-27(36)34(23-8-4-5-9-24(23)37-25)19-26(35)33-16-14-32(15-17-33)22-6-2-1-3-7-22/h1-13,18H,14-17,19H2 |
| InChIK | XLKVAVVTQFELBX-UHFFFAOYSA-N |
| TotalMolweight | 523.578 |
| Molweight | 523.578 |
| MonoisotopicMass | 523.154131 |
| CLogP | 4.3874 |
| CLogS | -5.987 |
| H Acceptors | 5 |
| TotalSurfaceArea | 372.64 |
| Relative PSA | 0.1455 |
| PolarSurfaceArea | 69.16 |
| Druglikeness | 0.81847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (2Z)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one | 2 - (2Z)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
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