D336-1900 Screening compound: 4-bromo-N-(2-{[(phenylcarbamoyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

D336-1900 Screening compound: 4-bromo-N-(2-{[(phenylcarbamoyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide
D336-1900 Screening compound: 4-bromo-N-(2-{[(phenylcarbamoyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-1900
4-bromo-N-(2-{[(phenylcarbamoyl)methyl]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

D336-1900

Molecular Formula

C22H16BrN3O2S2 (C22 H16 BrN3 O2 S2)

Compound Name

4-bromo-N-(2-{[(phenylcarbamoyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

IUPAC name

4-bromo-N-(2-{[(phenylcarbamoyl)methyl]sulfanyl}-13-benzothiazol-6-yl)benzamide

SMILES

O=C(CSc1nc(ccc(NC(c(cc2)ccc2Br)=O)c2)c2s1)Nc1ccccc1

InChI

InChI=1S/C22H16BrN3O2S2/c23-15-8-6-14(7-9-15)21(28)25-17-10-11-18-19(12-17)30-22(26-18)29-13-20(27)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,27)(H,25,28)

InChI Key

IRWGSZNDOKPBAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.782

Distribution Coefficient, logD

5.777

Water Solubility, LogSw

-5.98

Polar Surface Area

55.289

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

0.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

D336-1900 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D336-1900 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-1900?
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What is the minimum amount of D336-1900 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-1900
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-1900
  • 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 D336-1900 available by request