C356-0732 Screening compound: 4-{[(6E)-2-(ethanesulfonyl)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-fluorobenzoate

C356-0732 Screening compound: 4-{[(6E)-2-(ethanesulfonyl)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-fluorobenzoate
C356-0732 Screening compound: 4-{[(6E)-2-(ethanesulfonyl)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C356-0732
4-{[(6E)-2-(ethanesulfonyl)-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-fluorobenzoate

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

C356-0732

Molecular Formula

C21H15FN4O5S2 (C21 H15 FN4 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCS(C(SC1=NC(/C2=C/c(cc3)ccc3OC(c(cc3)ccc3F)=O)=O)=NN1C2=N)(=O)=O

InChI

InChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-25-26-17(23)16(18(27)24-20(26)32-21)11-12-3-9-15(10-4-12)31-19(28)13-5-7-14(22)8-6-13/h3-11,23H,2H2,1H3

InChI Key

VLXYYXXMWKSDPR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14752223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.5

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.717

Distribution Coefficient, logD

2.623

Water Solubility, LogSw

-3.29

Polar Surface Area

104.216

Acid Dissociation Constant (pKa)

22.01

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

C356-0732 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 C356-0732 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C356-0732?
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What is the minimum amount of C356-0732 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C356-0732
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C356-0732
  • 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 C356-0732 available by request