2-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
Formula:C18H11NO6Cl2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid |
| MolecularFormula | C18H11NO6Cl2S2 |
| Smiles | OC(CC(C(O)=O)N(C(/C(/S1)=C/c2ccc(-c3cccc(Cl)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C18H11Cl2NO6S2/c19-10-3-1-2-9(15(10)20)12-5-4-8(27-12)6-13-16(24)21(18(28)29-13)11(17(25)26)7-14(22)23/h1-6,11H,7H2,(H,22,23)(H,25,26)/t11-/m0/s1 |
| InChIK | CIKDNNREXYGLEQ-NSHDSACASA-N |
| TotalMolweight | 472.324 |
| Molweight | 472.324 |
| MonoisotopicMass | 470.940483 |
| CLogP | 2.2154 |
| CLogS | -5.968 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 317.47 |
| Relative PSA | 0.40467 |
| PolarSurfaceArea | 165.44 |
| Druglikeness | 2.9293 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid | 2 - 2-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
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