C489-0326 Screening compound: N-(4-bromo-2-fluorophenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide

C489-0326 Screening compound: N-(4-bromo-2-fluorophenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide
C489-0326 Screening compound: N-(4-bromo-2-fluorophenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C489-0326
N-(4-bromo-2-fluorophenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-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

C489-0326

Molecular Formula

C16H12BrFN2O2S (C16 H12 BrFN2 O2 S)

Compound Name

N-(4-bromo-2-fluorophenyl)-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide

IUPAC name

N-(4-bromo-2-fluorophenyl)-3-(2-oxo-23-dihydro-13-benzothiazol-3-yl)propanamide

SMILES

O=C(CCN(c(cccc1)c1S1)C1=O)Nc(ccc(Br)c1)c1F

InChI

InChI=1S/C16H12BrFN2O2S/c17-10-5-6-12(11(18)9-10)19-15(21)7-8-20-13-3-1-2-4-14(13)23-16(20)22/h1-6,9H,7-8H2,(H,19,21)

InChI Key

WVRIOVVZDLKDRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05892597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.25

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.880

Distribution Coefficient, logD

3.820

Water Solubility, LogSw

-4.03

Polar Surface Area

38.241

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C489-0326 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C489-0326 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C489-0326?
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What is the minimum amount of C489-0326 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C489-0326
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C489-0326
  • 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 C489-0326 available by request