4-[5-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H12NO4ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H12NO4ClS2 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2c3cccc(Cl)c3)=O)/SC2=S)o1)=O |
| InChI | InChI=1S/C21H12ClNO4S2/c22-14-2-1-3-15(10-14)23-19(24)18(29-21(23)28)11-16-8-9-17(27-16)12-4-6-13(7-5-12)20(25)26/h1-11H,(H,25,26) |
| InChIK | ZCWZIIGPOOJCMM-UHFFFAOYSA-N |
| TotalMolweight | 441.914 |
| Molweight | 441.914 |
| MonoisotopicMass | 440.989626 |
| CLogP | 3.9223 |
| CLogS | -7.192 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 311.45 |
| Relative PSA | 0.32856 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 3.8107 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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