2-[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
Formula:C18H14N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate |
| MolecularFormula | C18H14N3O4S2 |
| Smiles | [O-]C(COc1c(/C=N\NC(CSc2nc(cccc3)c3s2)=O)cccc1)=O |
| InChI | InChI=1S/C18H15N3O4S2/c22-16(11-26-18-20-13-6-2-4-8-15(13)27-18)21-19-9-12-5-1-3-7-14(12)25-10-17(23)24/h1-9H,10-11H2,(H,21,22)(H,23,24)/p-1 |
| InChIK | ZLWLKEHEVKGLKC-UHFFFAOYSA-M |
| TotalMolweight | 400.458 |
| Molweight | 400.458 |
| MonoisotopicMass | 400.042572 |
| CLogP | 0.9003 |
| CLogS | -4.892 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 296.58 |
| Relative PSA | 0.41186 |
| PolarSurfaceArea | 157.25 |
| Druglikeness | 4.6928 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
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