(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(oxolane-2-carbonyl)-2-sulfanylideneimidazolidin-4-one
Formula:C16H14N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(oxolane-2-carbonyl)-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(oxolane-2-carbonyl)-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C16H14N2O5S |
| Smiles | O=C(C1OCCC1)N(/C(/C(N1)=O)=C/c(cc2)cc3c2OCO3)C1=S |
| InChI | InChI=1S/C16H14N2O5S/c19-14-10(6-9-3-4-11-13(7-9)23-8-22-11)18(16(24)17-14)15(20)12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,8H2,(H,17,19,24)/t12-/m0/s1 |
| InChIK | MSKWHSNCMAQUQP-LBPRGKRZSA-N |
| TotalMolweight | 346.362 |
| Molweight | 346.362 |
| MonoisotopicMass | 346.062343 |
| CLogP | 1.5433 |
| CLogS | -3.836 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 244.98 |
| Relative PSA | 0.40448 |
| PolarSurfaceArea | 109.19 |
| Druglikeness | 2.4587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amides | 2 |
| StereoCon | racemate |
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1 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(oxolane-2-carbonyl)-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(oxolane-2-carbonyl)-2-sulfanylideneimidazolidin-4-one
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