1804-0059 Screening compound: (2E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

1804-0059 Screening compound: (2E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
1804-0059 Screening compound: (2E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1804-0059
(2E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

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

1804-0059

Molecular Formula

C18H14N2O2S (C18 H14 N2 O2 S)

Compound Name

(2E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

IUPAC name

(2E)-2-(13-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

SMILES

CCOc(cc(/C=C(/c1nc(cccc2)c2s1)\C#N)cc1)c1O

InChI

InChI=1S/C18H14N2O2S/c1-2-22-16-10-12(7-8-15(16)21)9-13(11-19)18-20-14-5-3-4-6-17(14)23-18/h3-10,21H,2H2,1H3

InChI Key

HVDVTFYEAOQAST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01839233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.248

Distribution Coefficient, logD

4.245

Water Solubility, LogSw

-3.95

Polar Surface Area

50.502

Acid Dissociation Constant (pKa)

9.63

Base Dissociation Constant (pKb)

-3.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

1804-0059 in Drug Discovery

Included in Screening Libraries

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 1804-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1804-0059?
Check Price and Availability of 1804-0059, 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 1804-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1804-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1804-0059
  • 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 1804-0059 available by request