(5E)-3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C16H10N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C16H10N2O3S2 |
| Smiles | O=C(/C(/SC1=S)=C\c2ccncc2)N1c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H10N2O3S2/c19-15-14(7-10-3-5-17-6-4-10)23-16(22)18(15)11-1-2-12-13(8-11)21-9-20-12/h1-8H,9H2 |
| InChIK | XETGANRTMYKHKP-UHFFFAOYSA-N |
| TotalMolweight | 342.398 |
| Molweight | 342.398 |
| MonoisotopicMass | 342.013283 |
| CLogP | 2.0028 |
| CLogS | -4.899 |
| H Acceptors | 5 |
| TotalSurfaceArea | 241.5 |
| Relative PSA | 0.3853 |
| PolarSurfaceArea | 109.05 |
| Druglikeness | 2.7333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (5E)-3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
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