(4E,5Z)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[(4-fluorophenyl)methylidene]pyrazolidin-3-one
Formula:C24H15N3OClFS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E,5Z)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[(4-fluorophenyl)methylidene]pyrazolidin-3-one is not a drug-like molecule.
| MolName | (4E,5Z)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[(4-fluorophenyl)methylidene]pyrazolidin-3-one |
| MolecularFormula | C24H15N3OClFS2 |
| Smiles | O=C(/C1=C/c(cc2)ccc2F)N(c2nc(cccc3)c3s2)N/C1=C\Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C24H15ClFN3OS2/c25-16-7-11-18(12-8-16)31-14-21-19(13-15-5-9-17(26)10-6-15)23(30)29(28-21)24-27-20-3-1-2-4-22(20)32-24/h1-14,28H |
| InChIK | HRJBUMBZXOCRII-UHFFFAOYSA-N |
| TotalMolweight | 479.986 |
| Molweight | 479.986 |
| MonoisotopicMass | 479.032907 |
| CLogP | 5.4495 |
| CLogS | -7.291 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 336.77 |
| Relative PSA | 0.22826 |
| PolarSurfaceArea | 98.77 |
| Druglikeness | 2.7144 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (4E,5Z)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[(4-fluorophenyl)methylidene]pyrazolidin-3-one | 2 - (4E,5Z)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[(4-fluorophenyl)methylidene]pyrazolidin-3-one
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