(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-fluorophenyl)methylidene]pyrazol-3-one
Formula:C24H15N3OClFS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-fluorophenyl)methylidene]pyrazol-3-one is not a drug-like molecule.
| MolName | (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-fluorophenyl)methylidene]pyrazol-3-one |
| MolecularFormula | C24H15N3OClFS2 |
| Smiles | O=C1N(c2nc(cccc3)c3s2)N=C(CSc(cc2)ccc2Cl)/C1=C\c(cc1)ccc1F |
| 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/h1-13H,14H2 |
| InChIK | SXBLZHXJPMFLJY-UHFFFAOYSA-N |
| TotalMolweight | 479.986 |
| Molweight | 479.986 |
| MonoisotopicMass | 479.032907 |
| CLogP | 6.7296 |
| CLogS | -7.166 |
| H Acceptors | 4 |
| TotalSurfaceArea | 337.33 |
| Relative PSA | 0.22803 |
| PolarSurfaceArea | 99.1 |
| Druglikeness | 3.3508 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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