[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
Formula:C21H14N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C21H14N4O4S |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\Nc3nc(cccc4)c4s3)cc2)=O)c1)=O |
| InChI | InChI=1S/C21H14N4O4S/c26-20(15-4-3-5-16(12-15)25(27)28)29-17-10-8-14(9-11-17)13-22-24-21-23-18-6-1-2-7-19(18)30-21/h1-13H,(H,23,24) |
| InChIK | PCPGVOXPOKHSDD-UHFFFAOYSA-N |
| TotalMolweight | 418.432 |
| Molweight | 418.432 |
| MonoisotopicMass | 418.073576 |
| CLogP | 5.9818 |
| CLogS | -6.046 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.72 |
| Relative PSA | 0.34793 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -2.8862 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
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