3643-0690 Screening compound: 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid

3643-0690 Screening compound: 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid
3643-0690 Screening compound: 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3643-0690
4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic 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

3643-0690

Molecular Formula

C21H16N2O7S2 (C21 H16 N2 O7 S2)

Compound Name

4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid

IUPAC name

4-{3-[(5Z)-5-[(2H-13-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid

SMILES

OC(c(ccc(NC(CCN(C(/C(/S1)=C/c(cc2)cc3c2OCO3)=O)C1=S)=O)c1)c1O)=O

InChI

InChI=1S/C21H16N2O7S2/c24-14-9-12(2-3-13(14)20(27)28)22-18(25)5-6-23-19(26)17(32-21(23)31)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7-9,24H,5-6,10H2,(H,22,25)(H,27,28)

InChI Key

LZVOLMPEQHQNLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02078639

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.5

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.683

Distribution Coefficient, logD

0.654

Water Solubility, LogSw

-3.77

Polar Surface Area

101.642

Acid Dissociation Constant (pKa)

4.37

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

3643-0690 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 3643-0690 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3643-0690?
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What is the minimum amount of 3643-0690 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3643-0690
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3643-0690
  • 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 3643-0690 available by request