(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C11H7NO2Cl2S2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C11H7NO2Cl2S2 |
| Smiles | OCN(C(/C(/S1)=C/c(ccc(Cl)c2)c2Cl)=O)C1=S |
| InChI | InChI=1S/C11H7Cl2NO2S2/c12-7-2-1-6(8(13)4-7)3-9-10(16)14(5-15)11(17)18-9/h1-4,15H,5H2 |
| InChIK | VSTCYIYMXBDLKA-UHFFFAOYSA-N |
| TotalMolweight | 320.22 |
| Molweight | 320.22 |
| MonoisotopicMass | 318.929523 |
| CLogP | 2.1081 |
| CLogS | -4.932 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 213.67 |
| Relative PSA | 0.35185 |
| PolarSurfaceArea | 97.93 |
| Druglikeness | 2.8494 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | formaldehyde aduct |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
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