N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C21H16N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C21H16N4O3S |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\Nc3nc(cccc4)c4s3)cc2)cc1)=O |
| InChI | InChI=1S/C21H16N4O3S/c26-25(27)17-9-5-16(6-10-17)14-28-18-11-7-15(8-12-18)13-22-24-21-23-19-3-1-2-4-20(19)29-21/h1-13H,14H2,(H,23,24) |
| InChIK | AGILLPDBMIDEPM-UHFFFAOYSA-N |
| TotalMolweight | 404.449 |
| Molweight | 404.449 |
| MonoisotopicMass | 404.094311 |
| CLogP | 5.8994 |
| CLogS | -5.917 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 305.73 |
| Relative PSA | 0.30982 |
| PolarSurfaceArea | 120.57 |
| Druglikeness | -3.1052 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off