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

C22H16N2O5S | Cheminformatics

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

Molecular Formula : C22H16N2O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-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-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C22H16N2O5S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccccc1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C22H16N2O5S/c25-19(14-6-7-15-16(12-14)29-10-9-28-15)17-18(13-4-2-1-3-5-13)24(21(27)20(17)26)22-23-8-11-30-22/h1-8,11-12,18,25H,9-10H2/t18-/m1/s1

InChIK : FWNBAZWHZFVRPR-GOSISDBHSA-N

TotalMolweight : 420.444

Molweight : 420.444

MonoisotopicMass : 420.077993

CLogP : 3.0384

CLogS : -3.908

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 295.57

Relative PSA : 0.31823

PolarSurfaceArea : 117.2

Druglikeness : -6.8944

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.43333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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