4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
Formula:C20H14N4O4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide |
| MolecularFormula | C20H14N4O4S2 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2ccc(CSc3nc(cccc4)c4s3)cc2)=O)o1)=O |
| InChI | InChI=1S/C20H14N4O4S2/c25-19(23-21-11-15-9-10-18(28-15)24(26)27)14-7-5-13(6-8-14)12-29-20-22-16-3-1-2-4-17(16)30-20/h1-11H,12H2,(H,23,25) |
| InChIK | CCPXFZBMHOOOMG-UHFFFAOYSA-N |
| TotalMolweight | 438.487 |
| Molweight | 438.487 |
| MonoisotopicMass | 438.045646 |
| CLogP | 4.2834 |
| CLogS | -7.653 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320.66 |
| Relative PSA | 0.40342 |
| PolarSurfaceArea | 166.85 |
| Druglikeness | 3.325 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide | 2 - 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off