3609-0168 Screening compound: 3-methyl-4-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

3609-0168 Screening compound: 3-methyl-4-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
3609-0168 Screening compound: 3-methyl-4-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3609-0168
3-methyl-4-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

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

3609-0168

Molecular Formula

C14H12N4O2S (C14 H12 N4 O2 S)

Compound Name

3-methyl-4-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

3-methyl-4-{[(4E)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}-1-phenyl-45-dihydro-1H-pyrazol-5-one

SMILES

CC(C(/C=C(\C(N1)=O)/NC1=S)C1=O)=NN1c1ccccc1

InChI

InChI=1S/C14H12N4O2S/c1-8-10(7-11-12(19)16-14(21)15-11)13(20)18(17-8)9-5-3-2-4-6-9/h2-7,10H,1H3,(H2,15,16,19,21)/b11-7+

InChI Key

UFKNVXBWMBITCM-YRNVUSSQSA-N

MDL Number (MFCD)

MFCD02193933

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

300.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.055

Distribution Coefficient, logD

0.615

Water Solubility, LogSw

-2.22

Polar Surface Area

61.914

Acid Dissociation Constant (pKa)

7.16

Base Dissociation Constant (pKb)

-3.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

3609-0168 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3609-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3609-0168?
Check Price and Availability of 3609-0168, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3609-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3609-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3609-0168
  • 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 3609-0168 available by request