N-[(Z)-benzylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
Formula:C16H12N4O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-benzylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine |
| MolecularFormula | C16H12N4O2S |
| Smiles | [O-][N+](c(cc1)ccc1-c1csc(N/N=C\c2ccccc2)n1)=O |
| InChI | InChI=1S/C16H12N4O2S/c21-20(22)14-8-6-13(7-9-14)15-11-23-16(18-15)19-17-10-12-4-2-1-3-5-12/h1-11H,(H,18,19) |
| InChIK | QDUHPOFQZYEJFL-UHFFFAOYSA-N |
| TotalMolweight | 324.363 |
| Molweight | 324.363 |
| MonoisotopicMass | 324.068096 |
| CLogP | 5.1244 |
| CLogS | -5.12 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 247.37 |
| Relative PSA | 0.34248 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -1.2848 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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