D336-0254 Screening compound: 2-methoxy-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

D336-0254 Screening compound: 2-methoxy-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide
D336-0254 Screening compound: 2-methoxy-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0254
2-methoxy-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

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

D336-0254

Molecular Formula

C21H21N3O3S2 (C21 H21 N3 O3 S2)

Compound Name

2-methoxy-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

IUPAC name

2-methoxy-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-13-benzothiazol-6-yl)benzamide

SMILES

COc(cccc1)c1C(Nc(cc1)cc2c1nc(SCC(N1CCCC1)=O)s2)=O

InChI

InChI=1S/C21H21N3O3S2/c1-27-17-7-3-2-6-15(17)20(26)22-14-8-9-16-18(12-14)29-21(23-16)28-13-19(25)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26)

InChI Key

MWLVIVWZGYMFNU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02786976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.009

Distribution Coefficient, logD

3.997

Water Solubility, LogSw

-4.16

Polar Surface Area

56.528

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

D336-0254 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Selective Target Activity Profiling Library (14702 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 D336-0254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0254?
Check Price and Availability of D336-0254, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D336-0254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0254
  • 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 D336-0254 available by request