4-[5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Formula:C22H15NO4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H15NO4S2 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2Cc3ccccc3)=O)/SC2=S)o1)=O |
| InChI | InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26) |
| InChIK | AEZGRQSLKVNPCI-UHFFFAOYSA-N |
| TotalMolweight | 421.496 |
| Molweight | 421.496 |
| MonoisotopicMass | 421.044249 |
| CLogP | 3.2392 |
| CLogS | -5.934 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 309.79 |
| Relative PSA | 0.33032 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 4.8104 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
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