(5E)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C13H12N2O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C13H12N2O3S3 |
| Smiles | O=C(/C(/S1)=C\c2cnccc2)N(C(CC2)CS2(=O)=O)C1=S |
| InChI | InChI=1S/C13H12N2O3S3/c16-12-11(6-9-2-1-4-14-7-9)20-13(19)15(12)10-3-5-21(17,18)8-10/h1-2,4,6-7,10H,3,5,8H2/t10-/m1/s1 |
| InChIK | SPNNEPQLTTUSOV-SNVBAGLBSA-N |
| TotalMolweight | 340.447 |
| Molweight | 340.447 |
| MonoisotopicMass | 340.001003 |
| CLogP | -0.2401 |
| CLogS | -2.887 |
| H Acceptors | 5 |
| TotalSurfaceArea | 230.34 |
| Relative PSA | 0.44122 |
| PolarSurfaceArea | 133.11 |
| Druglikeness | 0.84321 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (5E)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
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