0417-1715 Screening compound: 2-[(E)-{[2-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-bromophenol

0417-1715 Screening compound: 2-[(E)-{[2-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-bromophenol
0417-1715 Screening compound: 2-[(E)-{[2-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-bromophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 0417-1715
2-[(E)-{[2-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-bromophenol

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

0417-1715

Molecular Formula

C20H13BrN2OS (C20 H13 BrN2 OS)

Compound Name

2-[(E)-{[2-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-bromophenol

IUPAC name

2-[(E)-{[2-(13-benzothiazol-2-yl)phenyl]imino}methyl]-4-bromophenol

SMILES

Oc(cc1)c(/C=N/c(cccc2)c2-c2nc(cccc3)c3s2)cc1Br

InChI

InChI=1S/C20H13BrN2OS/c21-14-9-10-18(24)13(11-14)12-22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-19(17)25-20/h1-12,24H

InChI Key

USQUYJHWQMXRNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00858643

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.31

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.898

Distribution Coefficient, logD

5.831

Water Solubility, LogSw

-5.96

Polar Surface Area

33.665

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

5.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0417-1715 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0417-1715 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0417-1715?
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What is the minimum amount of 0417-1715 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0417-1715
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0417-1715
  • 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 0417-1715 available by request