2668-0012 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-pyridyl)methylidene]hydrazino}ethyl cyanide

2668-0012 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-pyridyl)methylidene]hydrazino}ethyl cyanide
2668-0012 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-pyridyl)methylidene]hydrazino}ethyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2668-0012
2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-pyridyl)methylidene]hydrazino}ethyl cyanide

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

2668-0012

Molecular Formula

C16H13N5O2S (C16 H13 N5 O2 S)

Compound Name

2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-pyridyl)methylidene]hydrazino}ethyl cyanide

IUPAC name

3-[(2E)-1-(11-dioxo-1lambda62-benzothiazol-3-yl)-2-[(pyridin-3-yl)methylidene]hydrazin-1-yl]propanenitrile

SMILES

N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C/c1cnccc1

InChI

InChI=1S/C16H13N5O2S/c17-8-4-10-21(19-12-13-5-3-9-18-11-13)16-14-6-1-2-7-15(14)24(22,23)20-16/h1-3,5-7,9,11-12H,4,10H2

InChI Key

XRBIUBSOGGGYQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03215038

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

339.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.652

Distribution Coefficient, logD

0.652

Water Solubility, LogSw

-1.84

Polar Surface Area

78.183

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

2668-0012 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 2668-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2668-0012?
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What is the minimum amount of 2668-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2668-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2668-0012
  • 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 2668-0012 available by request