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

C20H14N2O6S | Cheminformatics

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

Molecular Formula : C20H14N2O6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C20H14N2O6S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C20H14N2O6S/c23-17(11-3-4-12-14(10-11)28-8-7-27-12)15-16(13-2-1-6-26-13)22(19(25)18(15)24)20-21-5-9-29-20/h1-6,9-10,16,23H,7-8H2/b17-15+/t16-/m0/s1

InChIK : DYSBFMBHNQCWFX-UYTDBDHRSA-N

TotalMolweight : 410.405

Molweight : 410.405

MonoisotopicMass : 410.057258

CLogP : 2.2271

CLogS : -3.59

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 285.26

Relative PSA : 0.3792

PolarSurfaceArea : 130.34

Druglikeness : -6.8418

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.44828

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 6

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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