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C25H16N3O5ClS | Cheminformatics

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

Molecular Formula : C25H16N3O5ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

MolecularFormula : C25H16N3O5ClS

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccncc1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O

InChI : InChI=1S/C25H16ClN3O5S/c26-15-2-3-16-19(12-15)35-25(28-16)29-21(13-5-7-27-8-6-13)20(23(31)24(29)32)22(30)14-1-4-17-18(11-14)34-10-9-33-17/h1-8,11-12,21,30H,9-10H2/t21-/m1/s1

InChIK : KHUQDNQNGUXFEL-OAQYLSRUSA-N

TotalMolweight : 505.937

Molweight : 505.937

MonoisotopicMass : 505.049919

CLogP : 3.8206

CLogS : -5.083

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 344.35

Relative PSA : 0.30501

PolarSurfaceArea : 130.09

Druglikeness : -7.1833

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45714

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

Request More Details | (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione


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