8006-7112 Screening compound: ethyl 2-[2-({2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl}sulfanyl)acetamido]-1,3-benzothiazole-6-carboxylate

8006-7112 Screening compound: ethyl 2-[2-({2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl}sulfanyl)acetamido]-1,3-benzothiazole-6-carboxylate
8006-7112 Screening compound: ethyl 2-[2-({2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl}sulfanyl)acetamido]-1,3-benzothiazole-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-7112
ethyl 2-[2-({2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl}sulfanyl)acetamido]-1,3-benzothiazole-6-carboxylate

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

8006-7112

Molecular Formula

C22H19BrN2O6S2 (C22 H19 BrN2 O6 S2)

Compound Name

ethyl 2-[2-({2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl}sulfanyl)acetamido]-1,3-benzothiazole-6-carboxylate

IUPAC name

ethyl 2-[2-({2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl}sulfanyl)acetamido]-13-benzothiazole-6-carboxylate

SMILES

CCOC(c(cc1)cc2c1nc(NC(CSCC(OCC(c(cc1)ccc1Br)=O)=O)=O)s2)=O

InChI

InChI=1S/C22H19BrN2O6S2/c1-2-30-21(29)14-5-8-16-18(9-14)33-22(24-16)25-19(27)11-32-12-20(28)31-10-17(26)13-3-6-15(23)7-4-13/h3-9H,2,10-12H2,1H3,(H,24,25,27)

InChI Key

FMMKISQWYGWUMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00826339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.266

Distribution Coefficient, logD

5.266

Water Solubility, LogSw

-5.20

Polar Surface Area

87.412

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

8006-7112 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8006-7112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-7112?
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What is the minimum amount of 8006-7112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-7112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-7112
  • 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 8006-7112 available by request