(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-2-sulfanylidene-1-(1,3-thiazol-2-yl)pyrrolidin-3-one
Formula:C20H11N2O2BrCl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-2-sulfanylidene-1-(1,3-thiazol-2-yl)pyrrolidin-3-one is not a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-2-sulfanylidene-1-(1,3-thiazol-2-yl)pyrrolidin-3-one |
| MolecularFormula | C20H11N2O2BrCl2S2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=S)c2nccs2)/C1=O |
| InChI | InChI=1S/C20H11BrCl2N2O2S2/c21-12-4-1-10(2-5-12)17(26)15-16(11-3-6-13(22)14(23)9-11)25(19(28)18(15)27)20-24-7-8-29-20/h1-9,16,26H/t16-/m1/s1 |
| InChIK | QQOVXSMBQVNQDF-MRXNPFEDSA-N |
| TotalMolweight | 526.261 |
| Molweight | 526.261 |
| MonoisotopicMass | 523.882233 |
| CLogP | 5.2162 |
| CLogS | -6.969 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 325.98 |
| Relative PSA | 0.27308 |
| PolarSurfaceArea | 113.76 |
| Druglikeness | 1.001 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-2-sulfanylidene-1-(1,3-thiazol-2-yl)pyrrolidin-3-one | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-2-sulfanylidene-1-(1,3-thiazol-2-yl)pyrrolidin-3-one
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