3643-0564 Screening compound: 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

3643-0564 Screening compound: 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
3643-0564 Screening compound: 2-(dimethylamino)ethyl 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3643-0564
2-(dimethylamino)ethyl 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

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

3643-0564

Molecular Formula

C18H20N2O5S2 (C18 H20 N2 O5 S2)

Compound Name

2-(dimethylamino)ethyl 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

IUPAC name

2-(dimethylamino)ethyl 3-[(5Z)-5-[(2H-13-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]propanoate

SMILES

CN(C)CCOC(CCN(C(/C(/S1)=C/c(cc2)cc3c2OCO3)=O)C1=S)=O

InChI

InChI=1S/C18H20N2O5S2/c1-19(2)7-8-23-16(21)5-6-20-17(22)15(27-18(20)26)10-12-3-4-13-14(9-12)25-11-24-13/h3-4,9-10H,5-8,11H2,1-2H3

InChI Key

CQZNWAJMNDRCOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01946541

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

408.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.182

Distribution Coefficient, logD

0.791

Water Solubility, LogSw

-2.81

Polar Surface Area

58.126

Acid Dissociation Constant (pKa)

23.71

Base Dissociation Constant (pKb)

8.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

3643-0564 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)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3643-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3643-0564?
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What is the minimum amount of 3643-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3643-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3643-0564
  • 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 3643-0564 available by request