N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C21H13N4O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C21H13N4O3F3S |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1c(/C=N\Nc2nc(cccc3)c3s2)cccc1)=O |
| InChI | InChI=1S/C21H13F3N4O3S/c22-21(23,24)14-9-10-18(16(11-14)28(29)30)31-17-7-3-1-5-13(17)12-25-27-20-26-15-6-2-4-8-19(15)32-20/h1-12H,(H,26,27) |
| InChIK | OPIOSFMNLJODBA-UHFFFAOYSA-N |
| TotalMolweight | 458.419 |
| Molweight | 458.419 |
| MonoisotopicMass | 458.066045 |
| CLogP | 6.7952 |
| CLogS | -7.651 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 321.43 |
| Relative PSA | 0.29468 |
| PolarSurfaceArea | 120.57 |
| Druglikeness | -10.037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
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