3-bromo-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
Formula:C19H11N4O4BrS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-bromo-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 3-bromo-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide |
| MolecularFormula | C19H11N4O4BrS2 |
| Smiles | [O-][N+](c(cc1)cc2c1nc(Sc1ccc(/C=N\NC(c3cccc(Br)c3)=O)o1)s2)=O |
| InChI | InChI=1S/C19H11BrN4O4S2/c20-12-3-1-2-11(8-12)18(25)23-21-10-14-5-7-17(28-14)30-19-22-15-6-4-13(24(26)27)9-16(15)29-19/h1-10H,(H,23,25) |
| InChIK | PWCBJJHGZDGHAO-UHFFFAOYSA-N |
| TotalMolweight | 503.356 |
| Molweight | 503.356 |
| MonoisotopicMass | 501.940507 |
| CLogP | 4.6143 |
| CLogS | -7.082 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 325.53 |
| Relative PSA | 0.39738 |
| PolarSurfaceArea | 166.85 |
| Druglikeness | -0.17249 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-bromo-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide | 2 - 3-bromo-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
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