3948-1087 Screening compound: (6Z)-6-[(3-ethoxy-4-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-1087 Screening compound: (6Z)-6-[(3-ethoxy-4-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-1087 Screening compound: (6Z)-6-[(3-ethoxy-4-{2-[5-methyl-2-(propan-2-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 3948-1087
(6Z)-6-[(3-ethoxy-4-{2-[5-methyl-2-(propan-2-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

3948-1087

Molecular Formula

C27H27F3N4O4S (C27 H27 F3 N4 O4 S)

Compound Name

(6Z)-6-[(3-ethoxy-4-{2-[5-methyl-2-(propan-2-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-[5-methyl-2-(propan-2-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(C(C)C)ccc(C)c1

InChI

InChI=1S/C27H27F3N4O4S/c1-5-36-22-14-17(13-19-23(31)34-26(32-24(19)35)39-25(33-34)27(28,29)30)7-9-20(22)37-10-11-38-21-12-16(4)6-8-18(21)15(2)3/h6-9,12-15,31H,5,10-11H2,1-4H3

InChI Key

QDYXWYRJHIGKTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08050134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.220

Distribution Coefficient, logD

4.032

Water Solubility, LogSw

-4.97

Polar Surface Area

76.966

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 3948-1087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-1087?
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What is the minimum amount of 3948-1087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-1087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-1087
  • 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 3948-1087 available by request