Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C28H19N3O5F2S2 | Cheminformatics
Menu

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

Molecular Formula : C28H19N3O5F2S2 | Mutagenic : none | Tumorigenic : low | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

MolecularFormula : C28H19N3O5F2S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O

InChI : InChI=1S/C28H19F2N3O5S2/c29-18-7-3-1-5-16(18)14-39-28-32-31-27(40-28)33-23(17-6-2-4-8-19(17)30)22(25(35)26(33)36)24(34)15-9-10-20-21(13-15)38-12-11-37-20/h1-10,13,23,34H,11-12,14H2/t23-/m1/s1

InChIK : SGRFFHXBPPMVAC-HSZRJFAPSA-N

TotalMolweight : 579.603

Molweight : 579.603

MonoisotopicMass : 579.073418

CLogP : 4.9138

CLogS : -7.011

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 398.04

Relative PSA : 0.30781

PolarSurfaceArea : 155.39

Druglikeness : -7.1782

Mutagenic : none

Tumorigenic : low

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.475

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 8

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments