D336-0216 Screening compound: 4-fluoro-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

D336-0216 Screening compound: 4-fluoro-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide
D336-0216 Screening compound: 4-fluoro-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0216
4-fluoro-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]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

D336-0216

Molecular Formula

C20H18FN3O2S2 (C20 H18 FN3 O2 S2)

Compound Name

4-fluoro-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

IUPAC name

4-fluoro-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-13-benzothiazol-6-yl)benzamide

SMILES

O=C(CSc1nc(ccc(NC(c(cc2)ccc2F)=O)c2)c2s1)N1CCCC1

InChI

InChI=1S/C20H18FN3O2S2/c21-14-5-3-13(4-6-14)19(26)22-15-7-8-16-17(11-15)28-20(23-16)27-12-18(25)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H,22,26)

InChI Key

BCMJSBDTBHAAFP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.213

Distribution Coefficient, logD

4.207

Water Solubility, LogSw

-4.21

Polar Surface Area

48.898

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D336-0216 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D336-0216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0216?
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What is the minimum amount of D336-0216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0216
  • 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 D336-0216 available by request