4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
Formula:C15H11N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C15H11N3O2S |
| Smiles | OC(c1ccc(/C=N\Nc2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C15H11N3O2S/c19-14(20)11-7-5-10(6-8-11)9-16-18-15-17-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)(H,19,20) |
| InChIK | RTAGAKOFXYCGPO-UHFFFAOYSA-N |
| TotalMolweight | 297.337 |
| Molweight | 297.337 |
| MonoisotopicMass | 297.057197 |
| CLogP | 4.958 |
| CLogS | -4.129 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 222.64 |
| Relative PSA | 0.3613 |
| PolarSurfaceArea | 102.82 |
| Druglikeness | 2.2734 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid | 2 - 4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
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