(2Z)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
Formula:C26H22N5O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one |
| MolecularFormula | C26H22N5O2F3S |
| Smiles | O=C(CN(c(cccc1)c1S/C1=C\c2ccc(C(F)(F)F)cc2)C1=O)N(CC1)CCN1c1ncccn1 |
| InChI | InChI=1S/C26H22F3N5O2S/c27-26(28,29)19-8-6-18(7-9-19)16-22-24(36)34(20-4-1-2-5-21(20)37-22)17-23(35)32-12-14-33(15-13-32)25-30-10-3-11-31-25/h1-11,16H,12-15,17H2 |
| InChIK | OHHGRTGTKDZRID-UHFFFAOYSA-N |
| TotalMolweight | 525.554 |
| Molweight | 525.554 |
| MonoisotopicMass | 525.144629 |
| CLogP | 3.1937 |
| CLogS | -5.254 |
| H Acceptors | 7 |
| TotalSurfaceArea | 370.16 |
| Relative PSA | 0.20575 |
| PolarSurfaceArea | 94.94 |
| Druglikeness | 0.81847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (2Z)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one | 2 - (2Z)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
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