(2E)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
Formula:C26H21N3O2ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2E)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is a drug-like molecule.
| MolName | (2E)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one |
| MolecularFormula | C26H21N3O2ClFS |
| Smiles | O=C(c(cc1)cc(NC2=O)c1S/C2=C/c(cccc1)c1F)N(CC1)CCN1c1cccc(Cl)c1 |
| InChI | InChI=1S/C26H21ClFN3O2S/c27-19-5-3-6-20(16-19)30-10-12-31(13-11-30)26(33)18-8-9-23-22(14-18)29-25(32)24(34-23)15-17-4-1-2-7-21(17)28/h1-9,14-16H,10-13H2,(H,29,32) |
| InChIK | XGZHWHSOTYXPSY-UHFFFAOYSA-N |
| TotalMolweight | 493.989 |
| Molweight | 493.989 |
| MonoisotopicMass | 493.102702 |
| CLogP | 4.2427 |
| CLogS | -6.521 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 352.35 |
| Relative PSA | 0.17633 |
| PolarSurfaceArea | 77.95 |
| Druglikeness | 6.9399 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (2E)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one | 2 - (2E)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
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