N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C18H12N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C18H12N4O3S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc2nc(cccc3)c3s2)o1)=O |
| InChI | InChI=1S/C18H12N4O3S/c23-22(24)13-7-5-12(6-8-13)16-10-9-14(25-16)11-19-21-18-20-15-3-1-2-4-17(15)26-18/h1-11H,(H,20,21) |
| InChIK | BBHMHPXCPCYAIQ-UHFFFAOYSA-N |
| TotalMolweight | 364.384 |
| Molweight | 364.384 |
| MonoisotopicMass | 364.063011 |
| CLogP | 5.4902 |
| CLogS | -6.036 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 271.66 |
| Relative PSA | 0.3638 |
| PolarSurfaceArea | 124.48 |
| Druglikeness | -0.44335 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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