MolName : (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C24H15N2O6ClS |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
InChI : InChI=1S/C24H15ClN2O6S/c25-13-4-5-14-18(11-13)34-24(26-14)27-20(16-2-1-7-31-16)19(22(29)23(27)30)21(28)12-3-6-15-17(10-12)33-9-8-32-15/h1-7,10-11,20,28H,8-9H2/b21-19+/t20-/m0/s1 |
InChIK : HTACYAORVWKTGX-NHFXJNLRSA-N |
TotalMolweight : 494.91 |
Molweight : 494.91 |
MonoisotopicMass : 494.033935 |
CLogP : 4.0102 |
CLogS : -5.56 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 335.28 |
Relative PSA : 0.32263 |
PolarSurfaceArea : 130.34 |
Druglikeness : -7.1179 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |