4272-0198 Screening compound: (6Z)-2-butyl-6-({3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4272-0198 Screening compound: (6Z)-2-butyl-6-({3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4272-0198 Screening compound: (6Z)-2-butyl-6-({3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4272-0198
(6Z)-2-butyl-6-({3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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

4272-0198

Molecular Formula

C27H30N4O4S (C27 H30 N4 O4 S)

Compound Name

(6Z)-2-butyl-6-({3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-2-butyl-6-({3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCCCC(SC1=NC(/C2=C\c(cc3)cc(OCC)c3OCCOc3cc(C)ccc3)=O)=NN1C2=N

InChI

InChI=1S/C27H30N4O4S/c1-4-6-10-24-30-31-25(28)21(26(32)29-27(31)36-24)16-19-11-12-22(23(17-19)33-5-2)35-14-13-34-20-9-7-8-18(3)15-20/h7-9,11-12,15-17,28H,4-6,10,13-14H2,1-3H3

InChI Key

GDEDJJLDVKOQBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09959913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.055

Distribution Coefficient, logD

3.581

Water Solubility, LogSw

-4.60

Polar Surface Area

76.783

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4272-0198 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 4272-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4272-0198?
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What is the minimum amount of 4272-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4272-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4272-0198
  • 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 4272-0198 available by request