D336-0539 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-4-methoxybenzamide

D336-0539 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-4-methoxybenzamide
D336-0539 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0539
N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-4-methoxybenzamide

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

D336-0539

Molecular Formula

C25H21N3O3S2 (C25 H21 N3 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(Nc(cc1)cc2c1nc(SCC(N(CC1)c3c1cccc3)=O)s2)=O

InChI

InChI=1S/C25H21N3O3S2/c1-31-19-9-6-17(7-10-19)24(30)26-18-8-11-20-22(14-18)33-25(27-20)32-15-23(29)28-13-12-16-4-2-3-5-21(16)28/h2-11,14H,12-13,15H2,1H3,(H,26,30)

InChI Key

FQWCWLRWSGUCMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.59

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

5.221

Distribution Coefficient, logD

5.221

Water Solubility, LogSw

-5.00

Polar Surface Area

55.106

Acid Dissociation Constant (pKa)

10.56

Base Dissociation Constant (pKb)

1.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

D336-0539 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 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 D336-0539 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0539?
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What is the minimum amount of D336-0539 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0539
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0539
  • 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 D336-0539 available by request