4277-0868 Screening compound: (6Z)-6-({4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4277-0868 Screening compound: (6Z)-6-({4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4277-0868 Screening compound: (6Z)-6-({4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4277-0868
(6Z)-6-({4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-2-(trifluoromethyl)-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

4277-0868

Molecular Formula

C22H16ClF3N4O3S (C22 H16 ClF3 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc(cc1)OCCOc2ccc(/C=C(/C(N3N=C(C(F)(F)F)SC3=N3)=N)\C3=O)cc2)c1Cl

InChI

InChI=1S/C22H16ClF3N4O3S/c1-12-10-15(6-7-17(12)23)33-9-8-32-14-4-2-13(3-5-14)11-16-18(27)30-21(28-19(16)31)34-20(29-30)22(24,25)26/h2-7,10-11,27H,8-9H2,1H3

InChI Key

DEHYFJGCSMHYOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08051696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.91

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.975

Distribution Coefficient, logD

3.786

Water Solubility, LogSw

-5.21

Polar Surface Area

69.583

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

4277-0868 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 4277-0868 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4277-0868?
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What is the minimum amount of 4277-0868 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4277-0868
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4277-0868
  • 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 4277-0868 available by request