5553-0058 Screening compound: 3-(5-{[(5E)-3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-methylbenzoic acid

5553-0058 Screening compound: 3-(5-{[(5E)-3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-methylbenzoic acid
5553-0058 Screening compound: 3-(5-{[(5E)-3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-methylbenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5553-0058
3-(5-{[(5E)-3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-methylbenzoic acid

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

5553-0058

Molecular Formula

C21H19NO7S (C21 H19 NO7 S)

Compound Name

3-(5-{[(5E)-3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-methylbenzoic acid

IUPAC name

3-(5-{[(5E)-3-(1-ethoxy-1-oxopropan-2-yl)-24-dioxo-13-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-methylbenzoic acid

SMILES

CCOC(C(C)N(C(/C(/S1)=C\c2ccc(-c3c(C)c(C(O)=O)ccc3)o2)=O)C1=O)=O

InChI

InChI=1S/C21H19NO7S/c1-4-28-20(26)12(3)22-18(23)17(30-21(22)27)10-13-8-9-16(29-13)14-6-5-7-15(11(14)2)19(24)25/h5-10,12H,4H2,1-3H3,(H,24,25)/t12-/m0/s1

InChI Key

ZWBGDSBSNNQZDW-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD03698779

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.45

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.126

Distribution Coefficient, logD

0.636

Water Solubility, LogSw

-4.13

Polar Surface Area

85.940

Acid Dissociation Constant (pKa)

3.91

Base Dissociation Constant (pKb)

-4.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.81

5553-0058 in Drug Discovery

Included in Screening Libraries

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

Integrin Receptors Targeted library (1715 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Others
  • Phosphatases

References: we are preparing a list of scientific research reports with 5553-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5553-0058?
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What is the minimum amount of 5553-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5553-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5553-0058
  • 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 5553-0058 available by request