E953-0428 Screening compound: 1-(3-fluorobenzyl)-3-{(Z)-1-[(2-furylmethyl)amino]methylidene}-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

E953-0428 Screening compound: 1-(3-fluorobenzyl)-3-{(Z)-1-[(2-furylmethyl)amino]methylidene}-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione
E953-0428 Screening compound: 1-(3-fluorobenzyl)-3-{(Z)-1-[(2-furylmethyl)amino]methylidene}-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E953-0428
1-(3-fluorobenzyl)-3-{(Z)-1-[(2-furylmethyl)amino]methylidene}-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-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

E953-0428

Molecular Formula

C19H15FN2O4S2 (C19 H15 FN2 O4 S2)

Compound Name

1-(3-fluorobenzyl)-3-{(Z)-1-[(2-furylmethyl)amino]methylidene}-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

IUPAC name

(3Z)-1-[(3-fluorophenyl)methyl]-3-({[(furan-2-yl)methyl]amino}methylidene)-1H3H4H-2lambda6-thieno[32-c][12]thiazine-224-trione

SMILES

O=C(c(scc1)c1N(Cc1cc(F)ccc1)S1(=O)=O)/C1=C/NCc1ccco1

InChI

InChI=1S/C19H15FN2O4S2/c20-14-4-1-3-13(9-14)12-22-16-6-8-27-19(16)18(23)17(28(22,24)25)11-21-10-15-5-2-7-26-15/h1-9,11,21H,10,12H2

InChI Key

QCQQJEBQBPIZOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14930923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.004

Distribution Coefficient, logD

3.004

Water Solubility, LogSw

-3.54

Polar Surface Area

65.808

Acid Dissociation Constant (pKa)

11.95

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

E953-0428 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 E953-0428 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E953-0428?
Check Price and Availability of E953-0428, 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 E953-0428 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E953-0428
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E953-0428
  • 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 E953-0428 available by request