2189-0926 Screening compound: butyl 4-{2-[(5Z)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetamido}benzoate

2189-0926 Screening compound: butyl 4-{2-[(5Z)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetamido}benzoate
2189-0926 Screening compound: butyl 4-{2-[(5Z)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2189-0926
butyl 4-{2-[(5Z)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetamido}benzoate

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

2189-0926

Molecular Formula

C23H22N2O5S (C23 H22 N2 O5 S)

Compound Name

butyl 4-{2-[(5Z)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetamido}benzoate

IUPAC name

butyl 4-{2-[(5Z)-24-dioxo-5-(phenylmethylidene)-13-thiazolidin-3-yl]acetamido}benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(CN(C(/C(/S1)=C/c2ccccc2)=O)C1=O)=O)=O

InChI

InChI=1S/C23H22N2O5S/c1-2-3-13-30-22(28)17-9-11-18(12-10-17)24-20(26)15-25-21(27)19(31-23(25)29)14-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3,(H,24,26)

InChI Key

KAKZESUQBLGIFV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00704740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.255

Distribution Coefficient, logD

5.255

Water Solubility, LogSw

-5.06

Polar Surface Area

73.793

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

2189-0926 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 2189-0926 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2189-0926?
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What is the minimum amount of 2189-0926 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2189-0926
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2189-0926
  • 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 2189-0926 available by request