N-[(E)-(2-bromophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
Formula:C16H11N4O2BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(2-bromophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | N-[(E)-(2-bromophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine |
| MolecularFormula | C16H11N4O2BrS |
| Smiles | [O-][N+](c1cccc(-c2csc(N/N=C/c(cccc3)c3Br)n2)c1)=O |
| InChI | InChI=1S/C16H11BrN4O2S/c17-14-7-2-1-4-12(14)9-18-20-16-19-15(10-24-16)11-5-3-6-13(8-11)21(22)23/h1-10H,(H,19,20) |
| InChIK | FBTXXRSDGHVSAN-UHFFFAOYSA-N |
| TotalMolweight | 403.259 |
| Molweight | 403.259 |
| MonoisotopicMass | 401.978607 |
| CLogP | 5.8496 |
| CLogS | -5.954 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 266 |
| Relative PSA | 0.3185 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -3.0748 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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