E953-0004 Screening compound: 1-benzyl-3-[(Z)-1-(4-toluidino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

E953-0004 Screening compound: 1-benzyl-3-[(Z)-1-(4-toluidino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione
E953-0004 Screening compound: 1-benzyl-3-[(Z)-1-(4-toluidino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E953-0004
1-benzyl-3-[(Z)-1-(4-toluidino)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

E953-0004

Molecular Formula

C21H18N2O3S2 (C21 H18 N2 O3 S2)

Compound Name

1-benzyl-3-[(Z)-1-(4-toluidino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

IUPAC name

(3Z)-1-benzyl-3-{[(4-methylphenyl)amino]methylidene}-1H3H4H-2lambda6-thieno[32-c][12]thiazine-224-trione

SMILES

Cc(cc1)ccc1N/C=C(/C(c(scc1)c1N1Cc2ccccc2)=O)\S1(=O)=O

InChI

InChI=1S/C21H18N2O3S2/c1-15-7-9-17(10-8-15)22-13-19-20(24)21-18(11-12-27-21)23(28(19,25)26)14-16-5-3-2-4-6-16/h2-13,22H,14H2,1H3

InChI Key

LJRGLEAOFFCECB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14930666

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.534

Distribution Coefficient, logD

4.534

Water Solubility, LogSw

-4.25

Polar Surface Area

56.528

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with E953-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E953-0004?
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What is the minimum amount of E953-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E953-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E953-0004
  • 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 E953-0004 available by request