5-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
Formula:C21H12N2O7S3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
5-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is not a drug-like molecule.
| MolName | 5-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid |
| MolecularFormula | C21H12N2O7S3 |
| Smiles | OC(c1cc(-c2ccc(/C=C(\C(N3NC(c4cccs4)=O)=O)/SC3=S)o2)cc(C(O)=O)c1)=O |
| InChI | InChI=1S/C21H12N2O7S3/c24-17(15-2-1-5-32-15)22-23-18(25)16(33-21(23)31)9-13-3-4-14(30-13)10-6-11(19(26)27)8-12(7-10)20(28)29/h1-9H,(H,22,24)(H,26,27)(H,28,29) |
| InChIK | BOVVKHMURGNSMB-UHFFFAOYSA-N |
| TotalMolweight | 500.531 |
| Molweight | 500.531 |
| MonoisotopicMass | 499.980663 |
| CLogP | 1.2469 |
| CLogS | -6.18 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 345.28 |
| Relative PSA | 0.502 |
| PolarSurfaceArea | 222.78 |
| Druglikeness | 5.2068 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid | 2 - 5-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
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