General Information of the Compound
Compound ID
CP0533211
Compound Name
2-(benzhydrylsulfinylmethyl)-5-methyl-1,3-thiazole
    Show/Hide
Structure
Formula
C18H17NOS2
Molecular Weight
327.474
Canonical SMILES
Cc1cnc(C[S+]([O-])C(c2ccccc2)c2ccccc2)s1
    Show/Hide
InChI
InChI=1S/C18H17NOS2/c1-14-12-19-17(21-14)13-22(20)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18H,13H2,1H3
    Show/Hide
InChIKey
HXENWMLHCDZKBQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.48982
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
35.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 155565447
ChEMBL ID
CHEMBL4579575
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 65590 nM
   TI
   LI
   LO
   TS