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C28H19N3O6Cl2S2 | Cheminformatics

(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C28H19N3O6Cl2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

MolecularFormula : C28H19N3O6Cl2S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O

InChI : InChI=1S/C28H19Cl2N3O6S2/c29-17-6-4-16(19(30)12-17)13-40-28-32-31-27(41-28)33-23(14-2-1-3-18(34)10-14)22(25(36)26(33)37)24(35)15-5-7-20-21(11-15)39-9-8-38-20/h1-7,10-12,23,34-35H,8-9,13H2/t23-/m1/s1

InChIK : YFDNCBCCTQBCBA-HSZRJFAPSA-N

TotalMolweight : 628.512

Molweight : 628.512

MonoisotopicMass : 627.009231

CLogP : 5.5785

CLogS : -7.559

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 422.53

Relative PSA : 0.32097

PolarSurfaceArea : 175.62

Druglikeness : -5.7869

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.4878

Fragments : 1

Non HAtoms : 41

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 9

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

Request More Details | (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione


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