3948-1029 Screening compound: (6Z)-6-[(3-ethoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-1029 Screening compound: (6Z)-6-[(3-ethoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-1029 Screening compound: (6Z)-6-[(3-ethoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]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 3948-1029
(6Z)-6-[(3-ethoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]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

3948-1029

Molecular Formula

C26H23F3N4O4S (C26 H23 F3 N4 O4 S)

Compound Name

(6Z)-6-[(3-ethoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]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-ethoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-(trifluoromethyl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCOc(cc(/C=C(/C(N1N=C(C(F)(F)F)SC1=N1)=N)\C1=O)cc1)c1OCCOc1c(CC=C)cccc1

InChI

InChI=1S/C26H23F3N4O4S/c1-3-7-17-8-5-6-9-19(17)36-12-13-37-20-11-10-16(15-21(20)35-4-2)14-18-22(30)33-25(31-23(18)34)38-24(32-33)26(27,28)29/h3,5-6,8-11,14-15,30H,1,4,7,12-13H2,2H3

InChI Key

XEDJKSHAYKYDBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709367

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.55

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

4.453

Distribution Coefficient, logD

3.265

Water Solubility, LogSw

-4.32

Polar Surface Area

76.966

Acid Dissociation Constant (pKa)

26.19

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

References: we are preparing a list of scientific research reports with 3948-1029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-1029?
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What is the minimum amount of 3948-1029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-1029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-1029
  • 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 3948-1029 available by request