General Information of the Compound
Compound ID
CP0912454
Compound Name
1-(Thiophen-2-ylmethylene)-2-(4-(2,4-difluorophenyl)thiazol-2-yl)hydrazine
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Structure
Formula
C14H9F2N3S2
Molecular Weight
321.377
Canonical SMILES
Fc1ccc(-c2csc(N/N=C\c3cccs3)n2)c(F)c1
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InChI
InChI=1S/C14H9F2N3S2/c15-9-3-4-11(12(16)6-9)13-8-21-14(18-13)19-17-7-10-2-1-5-20-10/h1-8H,(H,18,19)/b17-7-
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InChIKey
KLOSEWAICCJVSG-IDUWFGFVSA-N
Physicochemical Property
logP
4.5958
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
37.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71458378
ChEMBL ID
CHEMBL2151677
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 16.58 nM
   TI
   LI
   LO
   TS