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C21H15N3O5S | Cheminformatics

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

Molecular Formula : C21H15N3O5S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-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-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C21H15N3O5S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C21H15N3O5S/c25-18(12-3-4-14-15(10-12)29-8-7-28-14)16-17(13-2-1-5-22-11-13)24(20(27)19(16)26)21-23-6-9-30-21/h1-6,9-11,17,25H,7-8H2/t17-/m1/s1

InChIK : GWSKUDQUQSXIBT-QGZVFWFLSA-N

TotalMolweight : 421.432

Molweight : 421.432

MonoisotopicMass : 421.073242

CLogP : 2.0375

CLogS : -3.113

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 294.33

Relative PSA : 0.35684

PolarSurfaceArea : 130.09

Druglikeness : -6.8944

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.43333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 6

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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