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C24H15N2O6ClS | 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-(furan-2-yl)pyrrolidine-2,3-dione

Molecular Formula : C24H15N2O6ClS | 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-(furan-2-yl)pyrrolidine-2,3-dione is 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-(furan-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C24H15N2O6ClS

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O

InChI : InChI=1S/C24H15ClN2O6S/c25-13-4-5-14-18(11-13)34-24(26-14)27-20(16-2-1-7-31-16)19(22(29)23(27)30)21(28)12-3-6-15-17(10-12)33-9-8-32-15/h1-7,10-11,20,28H,8-9H2/b21-19+/t20-/m0/s1

InChIK : HTACYAORVWKTGX-NHFXJNLRSA-N

TotalMolweight : 494.91

Molweight : 494.91

MonoisotopicMass : 494.033935

CLogP : 4.0102

CLogS : -5.56

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 335.28

Relative PSA : 0.32263

PolarSurfaceArea : 130.34

Druglikeness : -7.1179

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.47059

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 20

Sp3Atoms : 6

Amides : 1

Aromatic Nitrogens : 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-(furan-2-yl)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-(furan-2-yl)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-(furan-2-yl)pyrrolidine-2,3-dione


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