3948-0408 Screening compound: (6Z)-5-imino-2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-0408 Screening compound: (6Z)-5-imino-2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-0408 Screening compound: (6Z)-5-imino-2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3948-0408
(6Z)-5-imino-2-(trifluoromethyl)-6-[(2,3,4-trimethoxyphenyl)methylidene]-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

3948-0408

Molecular Formula

C16H13F3N4O4S (C16 H13 F3 N4 O4 S)

Compound Name

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

IUPAC name

(6Z)-5-imino-2-(trifluoromethyl)-6-[(234-trimethoxyphenyl)methylidene]-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

COc(ccc(/C=C(/C(N1N=C(C(F)(F)F)SC1=N1)=N)\C1=O)c1OC)c1OC

InChI

InChI=1S/C16H13F3N4O4S/c1-25-9-5-4-7(10(26-2)11(9)27-3)6-8-12(20)23-15(21-13(8)24)28-14(22-23)16(17,18)19/h4-6,20H,1-3H3

InChI Key

LLGNRBRETHKWSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03083719

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.023

Distribution Coefficient, logD

0.949

Water Solubility, LogSw

-2.68

Polar Surface Area

78.083

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

8.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3948-0408 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 3948-0408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-0408?
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What is the minimum amount of 3948-0408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-0408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-0408
  • 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 3948-0408 available by request