2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-cyclohexylsulfanylpropyl)acetamide
Formula:C26H29N2O2ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-cyclohexylsulfanylpropyl)acetamide is not a drug-like molecule.
| MolName | 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-cyclohexylsulfanylpropyl)acetamide |
| MolecularFormula | C26H29N2O2ClS2 |
| Smiles | O=C(CN(c(cccc1)c1S/C1=C\c2cccc(Cl)c2)C1=O)NCCCSC1CCCCC1 |
| InChI | InChI=1S/C26H29ClN2O2S2/c27-20-9-6-8-19(16-20)17-24-26(31)29(22-12-4-5-13-23(22)33-24)18-25(30)28-14-7-15-32-21-10-2-1-3-11-21/h4-6,8-9,12-13,16-17,21H,1-3,7,10-11,14-15,18H2,(H,28,30) |
| InChIK | ULRWCGFEPPQLMM-UHFFFAOYSA-N |
| TotalMolweight | 501.113 |
| Molweight | 501.113 |
| MonoisotopicMass | 500.135895 |
| CLogP | 4.9424 |
| CLogS | -7.162 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 374.73 |
| Relative PSA | 0.203 |
| PolarSurfaceArea | 100.01 |
| Druglikeness | 0.9525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-cyclohexylsulfanylpropyl)acetamide | 2 - 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-cyclohexylsulfanylpropyl)acetamide
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