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

Formula:C26H16N2O5ClFS 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-(4-fluorophenyl)pyrrolidine-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-(4-fluorophenyl)pyrrolidine-2,3-dione
MolecularFormula	C26H16N2O5ClFS
Smiles	O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1F)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O
InChI	InChI=1S/C26H16ClFN2O5S/c27-15-4-7-17-20(12-15)36-26(29-17)30-22(13-1-5-16(28)6-2-13)21(24(32)25(30)33)23(31)14-3-8-18-19(11-14)35-10-9-34-18/h1-8,11-12,22,31H,9-10H2/t22-/m1/s1
InChIK	ILKRICLRKROMRC-JOCHJYFZSA-N
TotalMolweight	522.939
Molweight	522.939
MonoisotopicMass	522.045248
CLogP	4.9223
CLogS	-6.192
H Acceptors	7
H Donors	1
TotalSurfaceArea	351.94
Relative PSA	0.26726
PolarSurfaceArea	117.2
Druglikeness	-8.5233
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.44444
Fragments	1
Non HAtoms	36
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	1
StereoCon	racemate

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

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