4-(chloromethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
Formula:C11H9N4O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-(chloromethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine is a drug-like molecule.
| MolName | 4-(chloromethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C11H9N4O2ClS |
| Smiles | [O-][N+](c1cccc(/C=N\Nc2nc(CCl)cs2)c1)=O |
| InChI | InChI=1S/C11H9ClN4O2S/c12-5-9-7-19-11(14-9)15-13-6-8-2-1-3-10(4-8)16(17)18/h1-4,6-7H,5H2,(H,14,15) |
| InChIK | UBNJOXWYTQDQJB-UHFFFAOYSA-N |
| TotalMolweight | 296.737 |
| Molweight | 296.737 |
| MonoisotopicMass | 296.013473 |
| CLogP | 3.9623 |
| CLogS | -4.484 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 216.79 |
| Relative PSA | 0.39079 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -1.4475 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(chloromethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine | 2 - 4-(chloromethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
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