N-[(Z)-[5-nitro-2-(3-phenoxypropoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C23H20N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[5-nitro-2-(3-phenoxypropoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-nitro-2-(3-phenoxypropoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C23H20N4O4S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\Nc2nc(cccc3)c3s2)c1OCCCOc1ccccc1)=O |
| InChI | InChI=1S/C23H20N4O4S/c28-27(29)18-11-12-21(31-14-6-13-30-19-7-2-1-3-8-19)17(15-18)16-24-26-23-25-20-9-4-5-10-22(20)32-23/h1-5,7-12,15-16H,6,13-14H2,(H,25,26) |
| InChIK | CIMPAWGZUMXNIW-UHFFFAOYSA-N |
| TotalMolweight | 448.502 |
| Molweight | 448.502 |
| MonoisotopicMass | 448.120526 |
| CLogP | 6.3607 |
| CLogS | -6.114 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 343.25 |
| Relative PSA | 0.30508 |
| PolarSurfaceArea | 129.8 |
| Druglikeness | -3.4175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[5-nitro-2-(3-phenoxypropoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[5-nitro-2-(3-phenoxypropoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off