D336-2213 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]propanamide

D336-2213 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]propanamide
D336-2213 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-2213
N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]propanamide

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

D336-2213

Molecular Formula

C18H16FN3O2S2 (C18 H16 FN3 O2 S2)

Compound Name

N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]propanamide

IUPAC name

N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]propanamide

SMILES

CCC(Nc(cc1)cc2c1nc(SCC(Nc(cc1)ccc1F)=O)s2)=O

InChI

InChI=1S/C18H16FN3O2S2/c1-2-16(23)21-13-7-8-14-15(9-13)26-18(22-14)25-10-17(24)20-12-5-3-11(19)4-6-12/h3-9H,2,10H2,1H3,(H,20,24)(H,21,23)

InChI Key

AFBFJDZFEWPDRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02801167

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.47

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

4.047

Distribution Coefficient, logD

4.047

Water Solubility, LogSw

-3.98

Polar Surface Area

55.347

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D336-2213 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D336-2213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-2213?
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What is the minimum amount of D336-2213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-2213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-2213
  • 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 D336-2213 available by request