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

Formula:C26H16N3O7ClS 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-nitrophenyl)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-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormula	C26H16N3O7ClS
Smiles	[O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c(cc3)cc4c3OCCO4)\O)N2c2nc(ccc(Cl)c3)c3s2)cc1)=O
InChI	InChI=1S/C26H16ClN3O7S/c27-15-4-7-17-20(12-15)38-26(28-17)29-22(13-1-5-16(6-2-13)30(34)35)21(24(32)25(29)33)23(31)14-3-8-18-19(11-14)37-10-9-36-18/h1-8,11-12,22,31H,9-10H2/t22-/m1/s1
InChIK	WIODTRBANIFEEU-JOCHJYFZSA-N
TotalMolweight	549.946
Molweight	549.946
MonoisotopicMass	549.039749
CLogP	3.8999
CLogS	-6.338
H Acceptors	10
H Donors	1
TotalSurfaceArea	369.26
Relative PSA	0.33711
PolarSurfaceArea	163.02
Druglikeness	-12.2
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.42105
Fragments	1
Non HAtoms	38
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	4
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	7
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	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-nitrophenyl)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-nitrophenyl)pyrrolidine-2,3-dione

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