General Information of the Compound
Compound ID
CP0396749
Compound Name
2-(benzhydrylsulfinylmethyl)-4,5-dimethyl-1,3-thiazole
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Structure
Formula
C19H19NOS2
Molecular Weight
341.501
Canonical SMILES
Cc1nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)sc1C
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InChI
InChI=1S/C19H19NOS2/c1-14-15(2)22-18(20-14)13-23(21)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19H,13H2,1-2H3
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InChIKey
WKJBSLQERYBVME-UHFFFAOYSA-N
Physicochemical Property
logP
4.79824
Rotatable Bonds
5
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: 155551050
ChEMBL ID
CHEMBL4541596
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 = 33270 nM
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