3-[5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
Formula:C20H12NO5S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is a drug-like molecule.
| MolName | 3-[5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate |
| MolecularFormula | C20H12NO5S2 |
| Smiles | [O-]C(c1cccc(-c2ccc(/C=C(/C(N3Cc4ccco4)=O)\SC3=S)o2)c1)=O |
| InChI | InChI=1S/C20H13NO5S2/c22-18-17(28-20(27)21(18)11-15-5-2-8-25-15)10-14-6-7-16(26-14)12-3-1-4-13(9-12)19(23)24/h1-10H,11H2,(H,23,24)/p-1 |
| InChIK | MBQWDDBCONADJY-UHFFFAOYSA-M |
| TotalMolweight | 410.449 |
| Molweight | 410.449 |
| MonoisotopicMass | 410.015689 |
| CLogP | 0.3519 |
| CLogS | -5.616 |
| H Acceptors | 6 |
| TotalSurfaceArea | 300.66 |
| Relative PSA | 0.39121 |
| PolarSurfaceArea | 144.11 |
| Druglikeness | 4.7098 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate | 2 - 3-[5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
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