3948-0356 Screening compound: (6Z)-6-{[4-(diethylamino)phenyl]methylidene}-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-0356 Screening compound: (6Z)-6-{[4-(diethylamino)phenyl]methylidene}-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-0356 Screening compound: (6Z)-6-{[4-(diethylamino)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 3948-0356
(6Z)-6-{[4-(diethylamino)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

3948-0356

Molecular Formula

C17H16F3N5OS (C17 H16 F3 N5 OS)

Compound Name

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

IUPAC name

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

SMILES

CCN(CC)c1ccc(/C=C(/C(N2N=C(C(F)(F)F)SC2=N2)=N)\C2=O)cc1

InChI

InChI=1S/C17H16F3N5OS/c1-3-24(4-2)11-7-5-10(6-8-11)9-12-13(21)25-16(22-14(12)26)27-15(23-25)17(18,19)20/h5-9,21H,3-4H2,1-2H3

InChI Key

BAPAVFIAXYOZLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03083717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.041

Distribution Coefficient, logD

1.853

Water Solubility, LogSw

-3.33

Polar Surface Area

57.755

Acid Dissociation Constant (pKa)

28.55

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

3948-0356 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3948-0356 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-0356?
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What is the minimum amount of 3948-0356 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-0356
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-0356
  • 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 3948-0356 available by request