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C26H16N3O7ClS | Cheminformatics
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(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

Molecular 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

Click to Load Molecule:
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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Request More Details | (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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