2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
Formula:C24H26N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is not a drug-like molecule.
| MolName | 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide |
| MolecularFormula | C24H26N3O2BrS |
| Smiles | O=C(CN(c(cccc1)c1S/C1=C/c2cccc(Br)c2)C1=O)NCCCN1CCCC1 |
| InChI | InChI=1S/C24H26BrN3O2S/c25-19-8-5-7-18(15-19)16-22-24(30)28(20-9-1-2-10-21(20)31-22)17-23(29)26-11-6-14-27-12-3-4-13-27/h1-2,5,7-10,15-16H,3-4,6,11-14,17H2,(H,26,29) |
| InChIK | DLCHBADIFIROPX-UHFFFAOYSA-N |
| TotalMolweight | 500.459 |
| Molweight | 500.459 |
| MonoisotopicMass | 499.092908 |
| CLogP | 3.3694 |
| CLogS | -5.37 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 344.49 |
| Relative PSA | 0.18035 |
| PolarSurfaceArea | 77.95 |
| Druglikeness | 4.0121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide | 2 - 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
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