3643-0691 Screening compound: 5-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid

3643-0691 Screening compound: 5-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}-2-hydroxybenzoic acid
3643-0691 Screening compound: 5-{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 3643-0691
5-{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

3643-0691

Molecular Formula

C21H16N2O7S2 (C21 H16 N2 O7 S2)

Compound Name

5-{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

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

SMILES

OC(c(cc(cc1)NC(CCN(C(/C(/S2)=C/c(cc3)cc4c3OCO4)=O)C2=S)=O)c1O)=O

InChI

InChI=1S/C21H16N2O7S2/c24-14-3-2-12(9-13(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

ZTSLRCRGFVBKJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02078640

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

4.084

Distribution Coefficient, logD

0.564

Water Solubility, LogSw

-3.87

Polar Surface Area

101.642

Acid Dissociation Constant (pKa)

3.88

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

3643-0691 in Drug Discovery

Included in Screening Libraries

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 3643-0691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3643-0691?
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What is the minimum amount of 3643-0691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3643-0691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3643-0691
  • 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 3643-0691 available by request