3680-0011 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazino}ethyl cyanide

3680-0011 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazino}ethyl cyanide
3680-0011 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazino}ethyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3680-0011
2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(4-hydroxy-3-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

3680-0011

Molecular Formula

C18H16N4O4S (C18 H16 N4 O4 S)

Compound Name

2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazino}ethyl cyanide

IUPAC name

3-[(2E)-1-(11-dioxo-1lambda62-benzothiazol-3-yl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-yl]propanenitrile

SMILES

COc(cc(/C=N/N(CCC#N)C(c1c2cccc1)=NS2(=O)=O)cc1)c1O

InChI

InChI=1S/C18H16N4O4S/c1-26-16-11-13(7-8-15(16)23)12-20-22(10-4-9-19)18-14-5-2-3-6-17(14)27(24,25)21-18/h2-3,5-8,11-12,23H,4,10H2,1H3

InChI Key

PTMWYYLKJMNQSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02951130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.939

Distribution Coefficient, logD

0.936

Water Solubility, LogSw

-2.30

Polar Surface Area

92.844

Acid Dissociation Constant (pKa)

9.56

Base Dissociation Constant (pKb)

1.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

References: we are preparing a list of scientific research reports with 3680-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3680-0011?
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What is the minimum amount of 3680-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3680-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3680-0011
  • 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 3680-0011 available by request