E739-0083 Screening compound: 1-(4-chlorobenzyl)-4-hydroxy-N~3~-(2-methoxyphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~,1-benzothiazine-3-carboxamide

E739-0083 Screening compound: 1-(4-chlorobenzyl)-4-hydroxy-N~3~-(2-methoxyphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~,1-benzothiazine-3-carboxamide
E739-0083 Screening compound: 1-(4-chlorobenzyl)-4-hydroxy-N~3~-(2-methoxyphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~,1-benzothiazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E739-0083
1-(4-chlorobenzyl)-4-hydroxy-N~3~-(2-methoxyphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~,1-benzothiazine-3-carboxamide

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

E739-0083

Molecular Formula

C23H19ClN2O5S (C23 H19 ClN2 O5 S)

Compound Name

1-(4-chlorobenzyl)-4-hydroxy-N~3~-(2-methoxyphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~,1-benzothiazine-3-carboxamide

IUPAC name

1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-22-dioxo-1H-2lambda61-benzothiazine-3-carboxamide

SMILES

COc(cccc1)c1NC(C(S(N(Cc(cc1)ccc1Cl)c1c2cccc1)(=O)=O)=C2O)=O

InChI

InChI=1S/C23H19ClN2O5S/c1-31-20-9-5-3-7-18(20)25-23(28)22-21(27)17-6-2-4-8-19(17)26(32(22,29)30)14-15-10-12-16(24)13-11-15/h2-13,27H,14H2,1H3,(H,25,28)

InChI Key

LNXZCUQZLDPGQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06743353

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.93

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.799

Distribution Coefficient, logD

2.318

Water Solubility, LogSw

-4.29

Polar Surface Area

76.128

Acid Dissociation Constant (pKa)

5.93

Base Dissociation Constant (pKb)

0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

E739-0083 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E739-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E739-0083?
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What is the minimum amount of E739-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E739-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E739-0083
  • 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 E739-0083 available by request