(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C18H14N2O6S3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C18H14N2O6S3 |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=C(/C(N2C(CC3)CS3(=O)=O)=O)\SC2=S)o1)=O |
| InChI | InChI=1S/C18H14N2O6S3/c21-17-16(28-18(27)19(17)11-7-8-29(24,25)10-11)9-12-5-6-15(26-12)13-3-1-2-4-14(13)20(22)23/h1-6,9,11H,7-8,10H2/t11-/m1/s1 |
| InChIK | QOAGSYVAUINEKY-LLVKDONJSA-N |
| TotalMolweight | 450.515 |
| Molweight | 450.515 |
| MonoisotopicMass | 450.001398 |
| CLogP | 0.7781 |
| CLogS | -5.602 |
| H Acceptors | 8 |
| TotalSurfaceArea | 304.7 |
| Relative PSA | 0.44368 |
| PolarSurfaceArea | 179.18 |
| Druglikeness | -5.6694 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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