4-[5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Formula:C21H13NO4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H13NO4S2 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2c3ccccc3)=O)/SC2=S)o1)=O |
| InChI | InChI=1S/C21H13NO4S2/c23-19-18(28-21(27)22(19)15-4-2-1-3-5-15)12-16-10-11-17(26-16)13-6-8-14(9-7-13)20(24)25/h1-12H,(H,24,25) |
| InChIK | RASXAHPXVOTVRS-UHFFFAOYSA-N |
| TotalMolweight | 407.469 |
| Molweight | 407.469 |
| MonoisotopicMass | 407.028599 |
| CLogP | 3.3163 |
| CLogS | -6.456 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.03 |
| Relative PSA | 0.34567 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 3.7426 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
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