E953-0213 Screening compound: 1-(4-chlorobenzyl)-3-[(Z)-1-(4-methoxyanilino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione

E953-0213 Screening compound: 1-(4-chlorobenzyl)-3-[(Z)-1-(4-methoxyanilino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione
E953-0213 Screening compound: 1-(4-chlorobenzyl)-3-[(Z)-1-(4-methoxyanilino)methylidene]-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4(1H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound E953-0213
1-(4-chlorobenzyl)-3-[(Z)-1-(4-methoxyanilino)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

E953-0213

Molecular Formula

C21H17ClN2O4S2 (C21 H17 ClN2 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1N/C=C(/C(c(scc1)c1N1Cc(cc2)ccc2Cl)=O)\S1(=O)=O

InChI

InChI=1S/C21H17ClN2O4S2/c1-28-17-8-6-16(7-9-17)23-12-19-20(25)21-18(10-11-29-21)24(30(19,26)27)13-14-2-4-15(22)5-3-14/h2-12,23H,13H2,1H3

InChI Key

XFCMPFKHKIIYGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14930795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.96

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

4.688

Distribution Coefficient, logD

4.688

Water Solubility, LogSw

-4.81

Polar Surface Area

64.071

Acid Dissociation Constant (pKa)

11.32

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with E953-0213 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 E953-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E953-0213
  • 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 E953-0213 available by request