E745-0028 Screening compound: 1-(4-methylbenzyl)-3-[(E)-1-(4-phenoxyanilino)methylidene]-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione

E745-0028 Screening compound: 1-(4-methylbenzyl)-3-[(E)-1-(4-phenoxyanilino)methylidene]-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione
E745-0028 Screening compound: 1-(4-methylbenzyl)-3-[(E)-1-(4-phenoxyanilino)methylidene]-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E745-0028
1-(4-methylbenzyl)-3-[(E)-1-(4-phenoxyanilino)methylidene]-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione

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

E745-0028

Molecular Formula

C29H24N2O4S (C29 H24 N2 O4 S)

Compound Name

1-(4-methylbenzyl)-3-[(E)-1-(4-phenoxyanilino)methylidene]-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione

IUPAC name

(3E)-1-[(4-methylphenyl)methyl]-3-{[(4-phenoxyphenyl)amino]methylidene}-34-dihydro-1H-2lambda61-benzothiazine-224-trione

SMILES

Cc1ccc(CN(c(cccc2)c2C(/C2=C\Nc(cc3)ccc3Oc3ccccc3)=O)S2(=O)=O)cc1

InChI

InChI=1S/C29H24N2O4S/c1-21-11-13-22(14-12-21)20-31-27-10-6-5-9-26(27)29(32)28(36(31,33)34)19-30-23-15-17-25(18-16-23)35-24-7-3-2-4-8-24/h2-19,30H,20H2,1H3

InChI Key

BCEWTNWMIIBBKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14914682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.126

Distribution Coefficient, logD

6.126

Water Solubility, LogSw

-5.58

Polar Surface Area

62.257

Acid Dissociation Constant (pKa)

11.68

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.90

E745-0028 in Drug Discovery

Included in Screening Libraries

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E745-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E745-0028?
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What is the minimum amount of E745-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E745-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E745-0028
  • 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 E745-0028 available by request