D336-5002 Screening compound: N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide

D336-5002 Screening compound: N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
D336-5002 Screening compound: N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-5002
N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D336-5002

Molecular Formula

C22H17FN2O2S2 (C22 H17 FN2 O2 S2)

Compound Name

N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide

IUPAC name

N-[2-(benzylsulfanyl)-13-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide

SMILES

O=C(COc(cccc1)c1F)Nc(cc1)cc2c1nc(SCc1ccccc1)s2

InChI

InChI=1S/C22H17FN2O2S2/c23-17-8-4-5-9-19(17)27-13-21(26)24-16-10-11-18-20(12-16)29-22(25-18)28-14-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,24,26)

InChI Key

DTKVUSCHBVIQGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14820130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.577

Distribution Coefficient, logD

5.577

Water Solubility, LogSw

-5.78

Polar Surface Area

39.512

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

D336-5002 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D336-5002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-5002?
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What is the minimum amount of D336-5002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-5002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-5002
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D336-5002 available by request