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C29H22N2O6S | Cheminformatics

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

Molecular Formula : C29H22N2O6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-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-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C29H22N2O6S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C29H22N2O6S/c32-26(20-9-10-22-23(16-20)36-13-12-35-22)24-25(31(28(34)27(24)33)29-30-11-14-38-29)19-7-4-8-21(15-19)37-17-18-5-2-1-3-6-18/h1-11,14-16,25,32H,12-13,17H2/t25-/m1/s1

InChIK : IFWYFQMLXCWIDV-RUZDIDTESA-N

TotalMolweight : 526.568

Molweight : 526.568

MonoisotopicMass : 526.119858

CLogP : 4.3865

CLogS : -5.249

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 379.09

Relative PSA : 0.2745

PolarSurfaceArea : 126.43

Druglikeness : -6.8944

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.47368

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 8

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-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione


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