8013-9442 Screening compound: (E)-1-(1,3-benzothiazol-2-yl)-2-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-ethenyl cyanide

8013-9442 Screening compound: (E)-1-(1,3-benzothiazol-2-yl)-2-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-ethenyl cyanide
8013-9442 Screening compound: (E)-1-(1,3-benzothiazol-2-yl)-2-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-ethenyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9442
(E)-1-(1,3-benzothiazol-2-yl)-2-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-ethenyl 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

8013-9442

Molecular Formula

C25H19ClN2O2S (C25 H19 ClN2 O2 S)

Compound Name

(E)-1-(1,3-benzothiazol-2-yl)-2-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-ethenyl cyanide

IUPAC name

(2E)-2-(13-benzothiazol-2-yl)-3-{4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl}prop-2-enenitrile

SMILES

CCOc(cc(/C=C(/c1nc(cccc2)c2s1)\C#N)cc1)c1OCc(cc1)ccc1Cl

InChI

InChI=1S/C25H19ClN2O2S/c1-2-29-23-14-18(9-12-22(23)30-16-17-7-10-20(26)11-8-17)13-19(15-27)25-28-21-5-3-4-6-24(21)31-25/h3-14H,2,16H2,1H3

InChI Key

MRGWHQPOTSKRHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.96

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.427

Distribution Coefficient, logD

6.427

Water Solubility, LogSw

-6.51

Polar Surface Area

41.268

Acid Dissociation Constant (pKa)

28.94

Base Dissociation Constant (pKb)

-3.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

References: we are preparing a list of scientific research reports with 8013-9442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9442?
Check Price and Availability of 8013-9442, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-9442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9442
  • 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 8013-9442 available by request