Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C24H13N3O5ClFS | Cheminformatics

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

Molecular Formula : C24H13N3O5ClFS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C24H13N3O5ClFS

Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Cl)\O)N2c2nc(ccc(F)c3)c3s2)c1)=O

InChI : InChI=1S/C24H13ClFN3O5S/c25-14-6-4-12(5-7-14)21(30)19-20(13-2-1-3-16(10-13)29(33)34)28(23(32)22(19)31)24-27-17-9-8-15(26)11-18(17)35-24/h1-11,20,30H/t20-/m1/s1

InChIK : AKDSEZVMESMNMA-HXUWFJFHSA-N

TotalMolweight : 509.9

Molweight : 509.9

MonoisotopicMass : 509.024847

CLogP : 4.0219

CLogS : -6.47

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 341.59

Relative PSA : 0.30586

PolarSurfaceArea : 144.56

Druglikeness : -6.5045

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.42857

Fragments : 1

Non HAtoms : 35

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 : 1

AcidicOxygens : 1

StereoCon : racemate

Request More Details | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments