[4-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C29H20N4O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C29H20N4O5S2 |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\NC(c3ccc(CSc4nc(cccc5)c5s4)cc3)=O)cc2)=O)c1)=O |
| InChI | InChI=1S/C29H20N4O5S2/c34-27(21-12-8-20(9-13-21)18-39-29-31-25-6-1-2-7-26(25)40-29)32-30-17-19-10-14-24(15-11-19)38-28(35)22-4-3-5-23(16-22)33(36)37/h1-17H,18H2,(H,32,34) |
| InChIK | DLOSYHUAIHSMDA-UHFFFAOYSA-N |
| TotalMolweight | 568.633 |
| Molweight | 568.633 |
| MonoisotopicMass | 568.087511 |
| CLogP | 6.1738 |
| CLogS | -8.916 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 418.48 |
| Relative PSA | 0.33046 |
| PolarSurfaceArea | 180.01 |
| Druglikeness | -0.69713 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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