E953-0454 Screening compound: 3-{(Z)-1-[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-fluorobenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

E953-0454 Screening compound: 3-{(Z)-1-[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-fluorobenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione
E953-0454 Screening compound: 3-{(Z)-1-[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-fluorobenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E953-0454
3-{(Z)-1-[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-fluorobenzyl)-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

E953-0454

Molecular Formula

C22H17FN2O5S2 (C22 H17 FN2 O5 S2)

Compound Name

3-{(Z)-1-[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-fluorobenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

IUPAC name

(3Z)-3-({[(2H-13-benzodioxol-5-yl)methyl]amino}methylidene)-1-[(3-fluorophenyl)methyl]-1H3H4H-2lambda6-thieno[32-c][12]thiazine-224-trione

SMILES

O=C(c(scc1)c1N(Cc1cc(F)ccc1)S1(=O)=O)/C1=C/NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C22H17FN2O5S2/c23-16-3-1-2-15(8-16)12-25-17-6-7-31-22(17)21(26)20(32(25,27)28)11-24-10-14-4-5-18-19(9-14)30-13-29-18/h1-9,11,24H,10,12-13H2

InChI Key

XPXAWOYRJQFKSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14930946

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.223

Distribution Coefficient, logD

3.223

Water Solubility, LogSw

-3.54

Polar Surface Area

75.174

Acid Dissociation Constant (pKa)

13.64

Base Dissociation Constant (pKb)

6.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

References: we are preparing a list of scientific research reports with E953-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of E953-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E953-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E953-0454
  • 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 E953-0454 available by request