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C23H13N4O5ClS | Cheminformatics

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

Molecular Formula : C23H13N4O5ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C23H13N4O5ClS

Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nc(ccc(Cl)c3)c3s2)c1)=O

InChI : InChI=1S/C23H13ClN4O5S/c24-14-4-5-16-17(11-14)34-23(26-16)27-19(13-2-1-3-15(10-13)28(32)33)18(21(30)22(27)31)20(29)12-6-8-25-9-7-12/h1-11,19,29H/t19-/m1/s1

InChIK : YVDIZPPEFDJDLI-LJQANCHMSA-N

TotalMolweight : 492.898

Molweight : 492.898

MonoisotopicMass : 492.029518

CLogP : 2.9202

CLogS : -5.361

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 334

Relative PSA : 0.34566

PolarSurfaceArea : 157.45

Druglikeness : -5.1645

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.41176

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 3

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon : racemate

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