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C25H16N5O5FS2 | Cheminformatics

(4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

Molecular Formula : C25H16N5O5FS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C25H16N5O5FS2

Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nnc(SCc(cc3)ccc3F)s2)c1)=O

InChI : InChI=1S/C25H16FN5O5S2/c26-17-6-4-14(5-7-17)13-37-25-29-28-24(38-25)30-20(16-2-1-3-18(12-16)31(35)36)19(22(33)23(30)34)21(32)15-8-10-27-11-9-15/h1-12,20,32H,13H2/t20-/m1/s1

InChIK : WBWRAVZEDNRUSJ-HXUWFJFHSA-N

TotalMolweight : 549.562

Molweight : 549.562

MonoisotopicMass : 549.057688

CLogP : 2.9117

CLogS : -6.18

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 380.1

Relative PSA : 0.37861

PolarSurfaceArea : 195.64

Druglikeness : -5.1412

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.47368

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 5

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 3

AcidicOxygens : 1

StereoCon : racemate

Request More Details | (4E)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione


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