3-[5-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H11NO4Cl2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H11NO4Cl2S2 |
| Smiles | OC(c1cccc(-c2ccc(/C=C(/C(N3c(cc4)cc(Cl)c4Cl)=O)\SC3=S)o2)c1)=O |
| InChI | InChI=1S/C21H11Cl2NO4S2/c22-15-6-4-13(9-16(15)23)24-19(25)18(30-21(24)29)10-14-5-7-17(28-14)11-2-1-3-12(8-11)20(26)27/h1-10H,(H,26,27) |
| InChIK | PUSMKLCFMSLZFK-UHFFFAOYSA-N |
| TotalMolweight | 476.359 |
| Molweight | 476.359 |
| MonoisotopicMass | 474.950653 |
| CLogP | 4.5283 |
| CLogS | -7.928 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 326.87 |
| Relative PSA | 0.31306 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 3.8107 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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