3236-0079 Screening compound: 3-(5-{(Z)-1-[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

3236-0079 Screening compound: 3-(5-{(Z)-1-[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
3236-0079 Screening compound: 3-(5-{(Z)-1-[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3236-0079
3-(5-{(Z)-1-[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

3236-0079

Molecular Formula

C25H23N3O4S3 (C25 H23 N3 O4 S3)

Compound Name

3-(5-{(Z)-1-[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-[(5Z)-5-{[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-1lambda6-thiolane-11-dione

SMILES

CCOc(cc1)ccc1-c(c(/C=C(/C(N1C(CC2)CS2(=O)=O)=O)\SC1=S)c1)nn1-c1ccccc1

InChI

InChI=1S/C25H23N3O4S3/c1-2-32-21-10-8-17(9-11-21)23-18(15-27(26-23)19-6-4-3-5-7-19)14-22-24(29)28(25(33)34-22)20-12-13-35(30,31)16-20/h3-11,14-15,20H,2,12-13,16H2,1H3/t20-/m1/s1

InChI Key

OVLGWYCLMFOZST-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD02086833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.670

Distribution Coefficient, logD

3.670

Water Solubility, LogSw

-3.75

Polar Surface Area

65.857

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-3.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

3236-0079 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)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3236-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3236-0079?
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What is the minimum amount of 3236-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3236-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3236-0079
  • 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 3236-0079 available by request