E539-0087 Screening compound: N-(4-chlorophenyl)-4-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide

E539-0087 Screening compound: N-(4-chlorophenyl)-4-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide
E539-0087 Screening compound: N-(4-chlorophenyl)-4-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E539-0087
N-(4-chlorophenyl)-4-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide

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

E539-0087

Molecular Formula

C18H17ClN2O2S (C18 H17 ClN2 O2 S)

Compound Name

N-(4-chlorophenyl)-4-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide

IUPAC name

n/a

SMILES

O=C(CCC(N1c(cccc2)c2SCC1)=O)Nc(cc1)ccc1Cl

InChI

InChI=1S/C18H17ClN2O2S/c19-13-5-7-14(8-6-13)20-17(22)9-10-18(23)21-11-12-24-16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,20,22)

InChI Key

AAJKQJBOESZBSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.86

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.360

Distribution Coefficient, logD

3.359

Water Solubility, LogSw

-3.78

Polar Surface Area

38.173

Acid Dissociation Constant (pKa)

10.65

Base Dissociation Constant (pKb)

0.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

E539-0087 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E539-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E539-0087?
Check Price and Availability of E539-0087, 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 E539-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E539-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E539-0087
  • 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 E539-0087 available by request