[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
Formula:C21H14N3O2IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 2-iodobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 2-iodobenzoate |
| MolecularFormula | C21H14N3O2IS |
| Smiles | O=C(c(cccc1)c1I)Oc1ccc(/C=N\Nc2nc(cccc3)c3s2)cc1 |
| InChI | InChI=1S/C21H14IN3O2S/c22-17-6-2-1-5-16(17)20(26)27-15-11-9-14(10-12-15)13-23-25-21-24-18-7-3-4-8-19(18)28-21/h1-13H,(H,24,25) |
| InChIK | DKLCVONNBUWOCF-UHFFFAOYSA-N |
| TotalMolweight | 499.327 |
| Molweight | 499.327 |
| MonoisotopicMass | 498.985145 |
| CLogP | 7.5109 |
| CLogS | -6.602 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 312.33 |
| Relative PSA | 0.24762 |
| PolarSurfaceArea | 91.82 |
| Druglikeness | 2.7055 |
| 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 |
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1 - [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 2-iodobenzoate | 2 - [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
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