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C26H16N2O5Cl2S | Cheminformatics
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(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

Molecular Formula : C26H16N2O5Cl2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C26H16N2O5Cl2S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Cl)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O

InChI : InChI=1S/C26H16Cl2N2O5S/c27-15-4-1-13(2-5-15)22-21(23(31)14-3-8-18-19(11-14)35-10-9-34-18)24(32)25(33)30(22)26-29-17-7-6-16(28)12-20(17)36-26/h1-8,11-12,22,31H,9-10H2/t22-/m1/s1

InChIK : BVMMYNSCTIIXLV-JOCHJYFZSA-N

TotalMolweight : 539.394

Molweight : 539.394

MonoisotopicMass : 538.015697

CLogP : 5.4275

CLogS : -6.614

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 361.01

Relative PSA : 0.26055

PolarSurfaceArea : 117.2

Druglikeness : -7.1833

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

Click to Load Molecule:
1 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
2 - (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
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