3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
Formula:C21H18NO4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is a drug-like molecule.
| MolName | 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate |
| MolecularFormula | C21H18NO4S2 |
| Smiles | [O-]C(c1cccc(-c2ccc(/C=C(/C(N3C4CCCCC4)=O)\SC3=S)o2)c1)=O |
| InChI | InChI=1S/C21H19NO4S2/c23-19-18(28-21(27)22(19)15-7-2-1-3-8-15)12-16-9-10-17(26-16)13-5-4-6-14(11-13)20(24)25/h4-6,9-12,15H,1-3,7-8H2,(H,24,25)/p-1 |
| InChIK | XTYZAFJGFIELSU-UHFFFAOYSA-M |
| TotalMolweight | 412.509 |
| Molweight | 412.509 |
| MonoisotopicMass | 412.067724 |
| CLogP | 1.3008 |
| CLogS | -6.185 |
| H Acceptors | 5 |
| TotalSurfaceArea | 305.25 |
| Relative PSA | 0.3391 |
| PolarSurfaceArea | 130.97 |
| Druglikeness | -0.97028 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate | 2 - 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
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