D336-4452 Screening compound: N-(2-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2H-1,3-benzodioxole-5-carboxamide

D336-4452 Screening compound: N-(2-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2H-1,3-benzodioxole-5-carboxamide
D336-4452 Screening compound: N-(2-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-4452
N-(2-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2H-1,3-benzodioxole-5-carboxamide

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

D336-4452

Molecular Formula

C23H17ClN2O4S2 (C23 H17 ClN2 O4 S2)

Compound Name

N-(2-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-(2-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-13-benzothiazol-6-yl)-2H-13-benzodioxole-5-carboxamide

SMILES

O=C(c(cc1)cc2c1OCO2)Nc(cc1)cc2c1nc(SCCOc(cccc1)c1Cl)s2

InChI

InChI=1S/C23H17ClN2O4S2/c24-16-3-1-2-4-18(16)28-9-10-31-23-26-17-7-6-15(12-21(17)32-23)25-22(27)14-5-8-19-20(11-14)30-13-29-19/h1-8,11-12H,9-10,13H2,(H,25,27)

InChI Key

WXLLKFVGXUICLQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14820102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.98

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

5.914

Distribution Coefficient, logD

5.914

Water Solubility, LogSw

-6.19

Polar Surface Area

56.759

Acid Dissociation Constant (pKa)

11.17

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D336-4452 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D336-4452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-4452?
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What is the minimum amount of D336-4452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-4452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-4452
  • 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 D336-4452 available by request