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MolName : (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C20H12N3O5BrS

Smiles : [O-][N+](c1cccc([C@@H](/C(/C(C2=O)=O)=C(/c(cc3)ccc3Br)\O)N2c2nccs2)c1)=O

InChI : InChI=1S/C20H12BrN3O5S/c21-13-6-4-11(5-7-13)17(25)15-16(12-2-1-3-14(10-12)24(28)29)23(19(27)18(15)26)20-22-8-9-30-20/h1-10,16,25H/t16-/m0/s1

InChIK : ZLSYYNNEFYWWKO-INIZCTEOSA-N

TotalMolweight : 486.301

Molweight : 486.301

MonoisotopicMass : 484.968103

CLogP : 2.8632

CLogS : -5.02

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 303.85

Relative PSA : 0.34385

PolarSurfaceArea : 144.56

Druglikeness : -6.6619

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : high

Nasty Functions : aromatic nitro

Shape Index : 0.43333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 3

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon : this enantiomer