2798-2138 Screening compound: 3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

2798-2138 Screening compound: 3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
2798-2138 Screening compound: 3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2798-2138
3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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

2798-2138

Molecular Formula

C14H12BrNO4S2 (C14 H12 BrNO4 S2)

Compound Name

3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

IUPAC name

3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]propanoic acid

SMILES

COc(ccc(/C=C(\C(N1CCC(O)=O)=O)/SC1=S)c1)c1Br

InChI

InChI=1S/C14H12BrNO4S2/c1-20-10-3-2-8(6-9(10)15)7-11-13(19)16(14(21)22-11)5-4-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)

InChI Key

KHUCIKRVCMDNPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01912286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.29

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.015

Distribution Coefficient, logD

-0.518

Water Solubility, LogSw

-2.43

Polar Surface Area

52.707

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

-1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

2798-2138 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2798-2138 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2798-2138?
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What is the minimum amount of 2798-2138 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2798-2138
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2798-2138
  • 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 2798-2138 available by request