[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Formula:C21H14N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C21H14N3O2BrS |
| Smiles | O=C(c1cccc(Br)c1)Oc1ccc(/C=N\Nc2nc(cccc3)c3s2)cc1 |
| InChI | InChI=1S/C21H14BrN3O2S/c22-16-5-3-4-15(12-16)20(26)27-17-10-8-14(9-11-17)13-23-25-21-24-18-6-1-2-7-19(18)28-21/h1-13H,(H,24,25) |
| InChIK | RSGJRNWCOAMGQZ-UHFFFAOYSA-N |
| TotalMolweight | 452.331 |
| Molweight | 452.331 |
| MonoisotopicMass | 450.999008 |
| CLogP | 7.799 |
| CLogS | -6.42 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.68 |
| Relative PSA | 0.25384 |
| PolarSurfaceArea | 91.82 |
| Druglikeness | 0.3905 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-bromobenzoate | 2 - [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off