(2E)-2-[(3-chlorophenyl)methylidene]-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
Formula:C26H21N3O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(3-chlorophenyl)methylidene]-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is not a drug-like molecule.
| MolName | (2E)-2-[(3-chlorophenyl)methylidene]-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one |
| MolecularFormula | C26H21N3O2Cl2S |
| Smiles | O=C(c(cc1)cc(NC2=O)c1S/C2=C/c1cc(Cl)ccc1)N(CC1)CCN1c1cccc(Cl)c1 |
| InChI | InChI=1S/C26H21Cl2N3O2S/c27-19-4-1-3-17(13-19)14-24-25(32)29-22-15-18(7-8-23(22)34-24)26(33)31-11-9-30(10-12-31)21-6-2-5-20(28)16-21/h1-8,13-16H,9-12H2,(H,29,32) |
| InChIK | OARXEHAHDAOYGX-UHFFFAOYSA-N |
| TotalMolweight | 510.444 |
| Molweight | 510.444 |
| MonoisotopicMass | 509.073151 |
| CLogP | 4.7479 |
| CLogS | -6.943 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 361.42 |
| Relative PSA | 0.17191 |
| PolarSurfaceArea | 77.95 |
| Druglikeness | 8.2799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| 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)-2-[(3-chlorophenyl)methylidene]-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one | 2 - (2E)-2-[(3-chlorophenyl)methylidene]-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
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