MolName : (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione |
MolecularFormula : C26H16N2O5Cl2S |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O |
InChI : InChI=1S/C26H16Cl2N2O5S/c27-15-3-1-2-13(10-15)22-21(23(31)14-4-7-18-19(11-14)35-9-8-34-18)24(32)25(33)30(22)26-29-17-6-5-16(28)12-20(17)36-26/h1-7,10-12,22,31H,8-9H2/t22-/m1/s1 |
InChIK : SJBLOZWZIUCVCX-JOCHJYFZSA-N |
TotalMolweight : 539.394 |
Molweight : 539.394 |
MonoisotopicMass : 538.015697 |
CLogP : 5.4275 |
CLogS : -6.614 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 361.01 |
Relative PSA : 0.26055 |
PolarSurfaceArea : 117.2 |
Druglikeness : -7.1833 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44444 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |