(3Z)-2-[2-(4-bromophenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
Formula:C23H16NO5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-2-[2-(4-bromophenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one is a drug-like molecule.
| MolName | (3Z)-2-[2-(4-bromophenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one |
| MolecularFormula | C23H16NO5BrS |
| Smiles | O/C(/c1ccccc1)=C(/C(c1c2cccc1)=O)\N(CC(c(cc1)ccc1Br)=O)S2(=O)=O |
| InChI | InChI=1S/C23H16BrNO5S/c24-17-12-10-15(11-13-17)19(26)14-25-21(22(27)16-6-2-1-3-7-16)23(28)18-8-4-5-9-20(18)31(25,29)30/h1-13,27H,14H2 |
| InChIK | AEFNPYCEKKZUNV-UHFFFAOYSA-N |
| TotalMolweight | 498.352 |
| Molweight | 498.352 |
| MonoisotopicMass | 496.993255 |
| CLogP | 3.7519 |
| CLogS | -5.246 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.32 |
| Relative PSA | 0.22615 |
| PolarSurfaceArea | 100.13 |
| Druglikeness | 1.3724 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - (3Z)-2-[2-(4-bromophenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one | 2 - (3Z)-2-[2-(4-bromophenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
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