3948-0325 Screening compound: 4-{[(6E)-5-imino-7-oxo-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl acetate

3948-0325 Screening compound: 4-{[(6E)-5-imino-7-oxo-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl acetate
3948-0325 Screening compound: 4-{[(6E)-5-imino-7-oxo-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3948-0325
4-{[(6E)-5-imino-7-oxo-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl acetate

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

3948-0325

Molecular Formula

C15H9F3N4O3S (C15 H9 F3 N4 O3 S)

Compound Name

4-{[(6E)-5-imino-7-oxo-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl acetate

IUPAC name

4-{[(6E)-5-imino-7-oxo-2-(trifluoromethyl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}phenyl acetate

SMILES

CC(Oc1ccc(/C=C(\C(N2N=C(C(F)(F)F)SC2=N2)=N)/C2=O)cc1)=O

InChI

InChI=1S/C15H9F3N4O3S/c1-7(23)25-9-4-2-8(3-5-9)6-10-11(19)22-14(20-12(10)24)26-13(21-22)15(16,17)18/h2-6,19H,1H3

InChI Key

ICUNRQXTBQRZCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02240841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.32

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.710

Distribution Coefficient, logD

0.521

Water Solubility, LogSw

-2.37

Polar Surface Area

75.770

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

3948-0325 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 3948-0325 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-0325?
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What is the minimum amount of 3948-0325 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-0325
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-0325
  • 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 3948-0325 available by request