E953-0075 Screening compound: N~1~-[4-({[1-benzyl-2,2,4-trioxo-1,4-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazin-3(2H)-yliden]methyl}amino)phenyl]acetamide

E953-0075 Screening compound: N~1~-[4-({[1-benzyl-2,2,4-trioxo-1,4-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazin-3(2H)-yliden]methyl}amino)phenyl]acetamide
E953-0075 Screening compound: N~1~-[4-({[1-benzyl-2,2,4-trioxo-1,4-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazin-3(2H)-yliden]methyl}amino)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E953-0075
N~1~-[4-({[1-benzyl-2,2,4-trioxo-1,4-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazin-3(2H)-yliden]methyl}amino)phenyl]acetamide

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

E953-0075

Molecular Formula

C22H19N3O4S2 (C22 H19 N3 O4 S2)

Compound Name

N~1~-[4-({[1-benzyl-2,2,4-trioxo-1,4-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazin-3(2H)-yliden]methyl}amino)phenyl]acetamide

IUPAC name

N-[4-({[(3Z)-1-benzyl-224-trioxo-1H3H4H-2lambda6-thieno[32-c][12]thiazin-3-ylidene]methyl}amino)phenyl]acetamide

SMILES

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

InChI

InChI=1S/C22H19N3O4S2/c1-15(26)24-18-9-7-17(8-10-18)23-13-20-21(27)22-19(11-12-30-22)25(31(20,28)29)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3,(H,24,26)

InChI Key

HVUOTKNNCMBFJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14930725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.312

Distribution Coefficient, logD

3.312

Water Solubility, LogSw

-3.84

Polar Surface Area

79.790

Acid Dissociation Constant (pKa)

11.53

Base Dissociation Constant (pKb)

2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

E953-0075 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 E953-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E953-0075?
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What is the minimum amount of E953-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E953-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E953-0075
  • 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 E953-0075 available by request