2159-0085 Screening compound: propyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

2159-0085 Screening compound: propyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
2159-0085 Screening compound: propyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2159-0085
propyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

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

2159-0085

Molecular Formula

C18H21NO4S2 (C18 H21 NO4 S2)

Compound Name

propyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

IUPAC name

propyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-13-thiazolidin-3-yl]butanoate

SMILES

CCCOC(CCCN(C(/C(/S1)=C\c(cc2)ccc2OC)=S)C1=O)=O

InChI

InChI=1S/C18H21NO4S2/c1-3-11-23-16(20)5-4-10-19-17(24)15(25-18(19)21)12-13-6-8-14(22-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3

InChI Key

BKCWGQSMSTVJBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01185066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.188

Distribution Coefficient, logD

4.188

Water Solubility, LogSw

-4.05

Polar Surface Area

44.615

Acid Dissociation Constant (pKa)

24.07

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

2159-0085 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 2159-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2159-0085?
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What is the minimum amount of 2159-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2159-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2159-0085
  • 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 2159-0085 available by request