MolName : (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one |
MolecularFormula : C14H12N2O3S |
Smiles : O=C(/C(/S1)=C\c(cc2)cc3c2OCO3)N2C1=NCCC2 |
InChI : InChI=1S/C14H12N2O3S/c17-13-12(20-14-15-4-1-5-16(13)14)7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6-7H,1,4-5,8H2 |
InChIK : BUSMPEGMXHJTDS-UHFFFAOYSA-N |
TotalMolweight : 288.326 |
Molweight : 288.326 |
MonoisotopicMass : 288.056863 |
CLogP : 2.1764 |
CLogS : -3.97 |
H Acceptors : 5 |
TotalSurfaceArea : 201.02 |
Relative PSA : 0.32629 |
PolarSurfaceArea : 76.43 |
Druglikeness : 5.1748 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Amides : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |