N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C18H11N4O3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C18H11N4O3BrS |
| Smiles | [O-][N+](c(cc(cc1)Br)c1-c1ccc(/C=N\Nc2nc(cccc3)c3s2)o1)=O |
| InChI | InChI=1S/C18H11BrN4O3S/c19-11-5-7-13(15(9-11)23(24)25)16-8-6-12(26-16)10-20-22-18-21-14-3-1-2-4-17(14)27-18/h1-10H,(H,21,22) |
| InChIK | CKYKJNHZXUQIOE-UHFFFAOYSA-N |
| TotalMolweight | 443.28 |
| Molweight | 443.28 |
| MonoisotopicMass | 441.973522 |
| CLogP | 6.2154 |
| CLogS | -6.87 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 290.29 |
| Relative PSA | 0.34045 |
| PolarSurfaceArea | 124.48 |
| Druglikeness | -2.2334 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
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