MolName : (5Z)-3-(3,4-difluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
MolecularFormula : C16H8N2O3F2S2 |
Smiles : [O-][N+](c1cccc(/C=C(/C(N2c(cc3)cc(F)c3F)=O)\SC2=S)c1)=O |
InChI : InChI=1S/C16H8F2N2O3S2/c17-12-5-4-10(8-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H |
InChIK : ISTMKGZXMIARJB-UHFFFAOYSA-N |
TotalMolweight : 378.379 |
Molweight : 378.379 |
MonoisotopicMass : 377.994439 |
CLogP : 2.1723 |
CLogS : -6.071 |
H Acceptors : 5 |
TotalSurfaceArea : 258.85 |
Relative PSA : 0.35735 |
PolarSurfaceArea : 123.52 |
Druglikeness : -3.6283 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |