N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
Formula:C19H12N4O4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-nitrobenzamide |
| MolecularFormula | C19H12N4O4S2 |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c(o2)ccc2Sc2nc(cccc3)c3s2)=O)c1)=O |
| InChI | InChI=1S/C19H12N4O4S2/c24-18(12-4-3-5-13(10-12)23(25)26)22-20-11-14-8-9-17(27-14)29-19-21-15-6-1-2-7-16(15)28-19/h1-11H,(H,22,24) |
| InChIK | VIQFUPBZALEMCG-UHFFFAOYSA-N |
| TotalMolweight | 424.46 |
| Molweight | 424.46 |
| MonoisotopicMass | 424.029996 |
| CLogP | 3.8891 |
| CLogS | -6.248 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.9 |
| Relative PSA | 0.42151 |
| PolarSurfaceArea | 166.85 |
| Druglikeness | 1.6175 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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 - N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-nitrobenzamide | 2 - N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
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