N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4,6-trichloroaniline
Formula:C14H8N3Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4,6-trichloroaniline is not a drug-like molecule.
| MolName | N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4,6-trichloroaniline |
| MolecularFormula | C14H8N3Cl3S |
| Smiles | Clc(cc1Cl)cc(Cl)c1N/N=C\c1nc(cccc2)c2s1 |
| InChI | InChI=1S/C14H8Cl3N3S/c15-8-5-9(16)14(10(17)6-8)20-18-7-13-19-11-3-1-2-4-12(11)21-13/h1-7,20H |
| InChIK | KLNKJJOXTUBEIH-UHFFFAOYSA-N |
| TotalMolweight | 356.664 |
| Molweight | 356.664 |
| MonoisotopicMass | 354.950448 |
| CLogP | 6.6661 |
| CLogS | -5.621 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 244.8 |
| Relative PSA | 0.22181 |
| PolarSurfaceArea | 65.52 |
| Druglikeness | 3.3865 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4,6-trichloroaniline | 2 - N-[(Z)-1,3-benzothiazol-2-ylmethylideneamino]-2,4,6-trichloroaniline
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