3948-1172 Screening compound: (6Z)-6-({3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-1172 Screening compound: (6Z)-6-({3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-1172 Screening compound: (6Z)-6-({3-bromo-5-methoxy-4-[2-(2-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 3948-1172
(6Z)-6-({3-bromo-5-methoxy-4-[2-(2-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

3948-1172

Molecular Formula

C23H18BrF3N4O4S (C23 H18 BrF3 N4 O4 S)

Compound Name

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

SMILES

Cc(cccc1)c1OCCOc(c(OC)cc(/C=C(/C(N1N=C(C(F)(F)F)SC1=N1)=N)\C1=O)c1)c1Br

InChI

InChI=1S/C23H18BrF3N4O4S/c1-12-5-3-4-6-16(12)34-7-8-35-18-15(24)10-13(11-17(18)33-2)9-14-19(28)31-22(29-20(14)32)36-21(30-31)23(25,26)27/h3-6,9-11,28H,7-8H2,1-2H3

InChI Key

WSIIWEHHWGVHLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08049954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

583.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.566

Distribution Coefficient, logD

3.378

Water Solubility, LogSw

-4.52

Polar Surface Area

77.473

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

References: we are preparing a list of scientific research reports with 3948-1172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-1172?
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What is the minimum amount of 3948-1172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-1172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-1172
  • 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 3948-1172 available by request