3643-0603 Screening compound: ethyl 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}benzoate

3643-0603 Screening compound: ethyl 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}benzoate
3643-0603 Screening compound: ethyl 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3643-0603
ethyl 4-{3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}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

3643-0603

Molecular Formula

C23H20N2O6S2 (C23 H20 N2 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1NC(CCN(C(/C(/S1)=C/c(cc2)cc3c2OCO3)=O)C1=S)=O)=O

InChI

InChI=1S/C23H20N2O6S2/c1-2-29-22(28)15-4-6-16(7-5-15)24-20(26)9-10-25-21(27)19(33-23(25)32)12-14-3-8-17-18(11-14)31-13-30-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,26)

InChI Key

JLMDPUGJVGWRKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02078552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.350

Distribution Coefficient, logD

4.349

Water Solubility, LogSw

-4.25

Polar Surface Area

77.439

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

3643-0603 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 3643-0603 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3643-0603?
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What is the minimum amount of 3643-0603 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3643-0603
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3643-0603
  • 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 3643-0603 available by request