3797-0259 Screening compound: 2-{[(6Z)-5-imino-7-oxo-2-(propan-2-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate

3797-0259 Screening compound: 2-{[(6Z)-5-imino-7-oxo-2-(propan-2-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate
3797-0259 Screening compound: 2-{[(6Z)-5-imino-7-oxo-2-(propan-2-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3797-0259
2-{[(6Z)-5-imino-7-oxo-2-(propan-2-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate

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

3797-0259

Molecular Formula

C21H18N4O4S2 (C21 H18 N4 O4 S2)

Compound Name

2-{[(6Z)-5-imino-7-oxo-2-(propan-2-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate

IUPAC name

2-{[(6Z)-5-imino-7-oxo-2-(propan-2-yl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate

SMILES

CC(C)C(SC1=NC(/C2=C\c(cccc3)c3OS(c3ccccc3)(=O)=O)=O)=NN1C2=N

InChI

InChI=1S/C21H18N4O4S2/c1-13(2)20-24-25-18(22)16(19(26)23-21(25)30-20)12-14-8-6-7-11-17(14)29-31(27,28)15-9-4-3-5-10-15/h3-13,22H,1-2H3

InChI Key

SVNVLQCVQFUGAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02636676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.382

Distribution Coefficient, logD

1.735

Water Solubility, LogSw

-3.90

Polar Surface Area

90.867

Acid Dissociation Constant (pKa)

22.41

Base Dissociation Constant (pKb)

9.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3797-0259 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3797-0259?
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What is the minimum amount of 3797-0259 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3797-0259
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3797-0259
  • 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 3797-0259 available by request