4994-0486 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(2-methoxyphenyl)methylidene]hydrazino}ethyl cyanide

4994-0486 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(2-methoxyphenyl)methylidene]hydrazino}ethyl cyanide
4994-0486 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(2-methoxyphenyl)methylidene]hydrazino}ethyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4994-0486
2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(2-methoxyphenyl)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

4994-0486

Molecular Formula

C18H16N4O3S (C18 H16 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc1c(/C=N/N(CCC#N)C(c2c3cccc2)=NS3(=O)=O)cccc1

InChI

InChI=1S/C18H16N4O3S/c1-25-16-9-4-2-7-14(16)13-20-22(12-6-11-19)18-15-8-3-5-10-17(15)26(23,24)21-18/h2-5,7-10,13H,6,12H2,1H3

InChI Key

GQMUBSLAJBIERX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01446425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.989

Distribution Coefficient, logD

1.989

Water Solubility, LogSw

-2.61

Polar Surface Area

76.295

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

References: we are preparing a list of scientific research reports with 4994-0486 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4994-0486?
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What is the minimum amount of 4994-0486 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4994-0486
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4994-0486
  • 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 4994-0486 available by request