D336-0530 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)acetamide

D336-0530 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)acetamide
D336-0530 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0530
N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(4-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

D336-0530

Molecular Formula

C25H20FN3O3S2 (C25 H20 FN3 O3 S2)

Compound Name

N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)acetamide

IUPAC name

N-(2-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)-2-(4-fluorophenoxy)acetamide

SMILES

O=C(COc(cc1)ccc1F)Nc(cc1)cc2c1nc(SCC(N(CC1)c3c1cccc3)=O)s2

InChI

InChI=1S/C25H20FN3O3S2/c26-17-5-8-19(9-6-17)32-14-23(30)27-18-7-10-20-22(13-18)34-25(28-20)33-15-24(31)29-12-11-16-3-1-2-4-21(16)29/h1-10,13H,11-12,14-15H2,(H,27,30)

InChI Key

OCOAMVZWUPUGPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819737

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.302

Distribution Coefficient, logD

5.302

Water Solubility, LogSw

-5.55

Polar Surface Area

54.848

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

1.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

D336-0530 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D336-0530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0530?
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What is the minimum amount of D336-0530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0530
  • 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 D336-0530 available by request