5222-0227 Screening compound: ethyl 4-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}benzoate

5222-0227 Screening compound: ethyl 4-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}benzoate
5222-0227 Screening compound: ethyl 4-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5222-0227
ethyl 4-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}benzoate

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

5222-0227

Molecular Formula

C20H17F3N2O4S (C20 H17 F3 N2 O4 S)

Compound Name

ethyl 4-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[3-oxo-6-(trifluoromethyl)-34-dihydro-2H-14-benzothiazin-2-yl]acetamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(CC1Sc(ccc(C(F)(F)F)c2)c2NC1=O)=O)=O

InChI

InChI=1S/C20H17F3N2O4S/c1-2-29-19(28)11-3-6-13(7-4-11)24-17(26)10-16-18(27)25-14-9-12(20(21,22)23)5-8-15(14)30-16/h3-9,16H,2,10H2,1H3,(H,24,26)(H,25,27)/t16-/m0/s1

InChI Key

FJQNFRMXOAWFOI-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02970514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.588

Distribution Coefficient, logD

4.587

Water Solubility, LogSw

-4.32

Polar Surface Area

68.748

Acid Dissociation Constant (pKa)

10.22

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

5222-0227 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

SH2 Library (10483 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 5222-0227 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5222-0227?
Check Price and Availability of 5222-0227, 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 5222-0227 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5222-0227
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5222-0227
  • 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 5222-0227 available by request