E745-0119 Screening compound: 1-(4-chlorobenzyl)-3-{(E)-1-[3-(trifluoromethyl)anilino]methylidene}-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione

E745-0119 Screening compound: 1-(4-chlorobenzyl)-3-{(E)-1-[3-(trifluoromethyl)anilino]methylidene}-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione
E745-0119 Screening compound: 1-(4-chlorobenzyl)-3-{(E)-1-[3-(trifluoromethyl)anilino]methylidene}-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E745-0119
1-(4-chlorobenzyl)-3-{(E)-1-[3-(trifluoromethyl)anilino]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

E745-0119

Molecular Formula

C23H16ClF3N2O3S (C23 H16 ClF3 N2 O3 S)

Compound Name

1-(4-chlorobenzyl)-3-{(E)-1-[3-(trifluoromethyl)anilino]methylidene}-2lambda~6~,1-benzothiazine-2,2,4(1H,3H)-trione

IUPAC name

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

SMILES

O=C(/C1=C\Nc2cc(C(F)(F)F)ccc2)c(cccc2)c2N(Cc(cc2)ccc2Cl)S1(=O)=O

InChI

InChI=1S/C23H16ClF3N2O3S/c24-17-10-8-15(9-11-17)14-29-20-7-2-1-6-19(20)22(30)21(33(29,31)32)13-28-18-5-3-4-16(12-18)23(25,26)27/h1-13,28H,14H2

InChI Key

GPAZYJJTWQRHKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06743224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.530

Distribution Coefficient, logD

5.525

Water Solubility, LogSw

-6.05

Polar Surface Area

55.509

Acid Dissociation Constant (pKa)

9.42

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

E745-0119 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E745-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E745-0119?
Check Price and Availability of E745-0119, 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 E745-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E745-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E745-0119
  • 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 E745-0119 available by request