General Information of the Compound
Compound ID
CP0534151
Compound Name
4-(2-benzhydrylsulfinylethyl)-2-methyl-1,3-thiazole
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Structure
Formula
C19H19NOS2
Molecular Weight
341.501
Canonical SMILES
Cc1nc(CC[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
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InChI
InChI=1S/C19H19NOS2/c1-15-20-18(14-22-15)12-13-23(21)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3
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InChIKey
NIDIJMACFIJNGX-UHFFFAOYSA-N
Physicochemical Property
logP
4.53232
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
35.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 155523765
ChEMBL ID
CHEMBL4454714
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 = 61420 nM
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