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C22H15N2O5BrS | Cheminformatics

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

Molecular Formula : C22H15N2O5BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C22H15N2O5BrS

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Br)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C22H15BrN2O5S/c23-14-4-1-12(2-5-14)18-17(20(27)21(28)25(18)22-24-7-10-31-22)19(26)13-3-6-15-16(11-13)30-9-8-29-15/h1-7,10-11,18,26H,8-9H2/t18-/m1/s1

InChIK : GSDAFPYGKNTDNK-GOSISDBHSA-N

TotalMolweight : 499.34

Molweight : 499.34

MonoisotopicMass : 497.988504

CLogP : 3.7636

CLogS : -4.742

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 314.2

Relative PSA : 0.29936

PolarSurfaceArea : 117.2

Druglikeness : -8.6844

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45161

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

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


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