D336-0249 Screening compound: N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(phenylsulfanyl)acetamide

D336-0249 Screening compound: N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(phenylsulfanyl)acetamide
D336-0249 Screening compound: N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(phenylsulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0249
N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(phenylsulfanyl)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

D336-0249

Molecular Formula

C21H21N3O2S3 (C21 H21 N3 O2 S3)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1ccccc1)Nc(cc1)cc2c1nc(SCC(N1CCCC1)=O)s2

InChI

InChI=1S/C21H21N3O2S3/c25-19(13-27-16-6-2-1-3-7-16)22-15-8-9-17-18(12-15)29-21(23-17)28-14-20(26)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,22,25)

InChI Key

DWVGKCWXFJQNHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.485

Distribution Coefficient, logD

4.485

Water Solubility, LogSw

-4.24

Polar Surface Area

48.685

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

D336-0249 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Lipid Metabolism Library (9174 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with D336-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0249?
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What is the minimum amount of D336-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0249
  • 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 D336-0249 available by request