E953-0113 Screening compound: 3-[(Z)-1-(4-chloroanilino)methylidene]-1-(4-methylbenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

E953-0113 Screening compound: 3-[(Z)-1-(4-chloroanilino)methylidene]-1-(4-methylbenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione
E953-0113 Screening compound: 3-[(Z)-1-(4-chloroanilino)methylidene]-1-(4-methylbenzyl)-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E953-0113
3-[(Z)-1-(4-chloroanilino)methylidene]-1-(4-methylbenzyl)-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

E953-0113

Molecular Formula

C21H17ClN2O3S2 (C21 H17 ClN2 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(CN(c2c(C(/C3=C/Nc(cc4)ccc4Cl)=O)scc2)S3(=O)=O)cc1

InChI

InChI=1S/C21H17ClN2O3S2/c1-14-2-4-15(5-3-14)13-24-18-10-11-28-21(18)20(25)19(29(24,26)27)12-23-17-8-6-16(22)7-9-17/h2-12,23H,13H2,1H3

InChI Key

ODLCHQYFKXIPSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14930738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.96

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

5.129

Distribution Coefficient, logD

5.127

Water Solubility, LogSw

-5.48

Polar Surface Area

56.528

Acid Dissociation Constant (pKa)

9.84

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with E953-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E953-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E953-0113
  • 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 E953-0113 available by request