1,3-benzothiazol-2-ylmethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C29H21N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,3-benzothiazol-2-ylmethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is not a drug-like molecule.
| MolName | 1,3-benzothiazol-2-ylmethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C29H21N3O4S |
| Smiles | [O-][N+](c1cccc(/C=C2/c3nc4ccccc4c(C(OCc4nc(cccc5)c5s4)=O)c3CCC2)c1)=O |
| InChI | InChI=1S/C29H21N3O4S/c33-29(36-17-26-30-24-13-3-4-14-25(24)37-26)27-21-10-1-2-12-23(21)31-28-19(8-6-11-22(27)28)15-18-7-5-9-20(16-18)32(34)35/h1-5,7,9-10,12-16H,6,8,11,17H2 |
| InChIK | UGVQYRPXXSLQBL-UHFFFAOYSA-N |
| TotalMolweight | 507.569 |
| Molweight | 507.569 |
| MonoisotopicMass | 507.125277 |
| CLogP | 5.0999 |
| CLogS | -6.988 |
| H Acceptors | 7 |
| TotalSurfaceArea | 373.11 |
| Relative PSA | 0.25665 |
| PolarSurfaceArea | 126.14 |
| Druglikeness | -6.3063 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1,3-benzothiazol-2-ylmethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate | 2 - 1,3-benzothiazol-2-ylmethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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