4-[(5Z)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Formula:C18H13NO4Cl2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(5Z)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(5Z)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C18H13NO4Cl2S2 |
| Smiles | OC(CCCN(C(/C(/S1)=C/c2ccc(-c(c(Cl)ccc3)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C18H13Cl2NO4S2/c19-11-3-1-4-12(20)16(11)13-7-6-10(25-13)9-14-17(24)21(18(26)27-14)8-2-5-15(22)23/h1,3-4,6-7,9H,2,5,8H2,(H,22,23) |
| InChIK | ICANFXDIMLZIQX-UHFFFAOYSA-N |
| TotalMolweight | 442.342 |
| Molweight | 442.342 |
| MonoisotopicMass | 440.966303 |
| CLogP | 3.5868 |
| CLogS | -6.385 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 308.39 |
| Relative PSA | 0.33182 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 4.1905 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
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