3537-5296 Screening compound: 2-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-methylbenzene-1-sulfonate

3537-5296 Screening compound: 2-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-methylbenzene-1-sulfonate
3537-5296 Screening compound: 2-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-methylbenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3537-5296
2-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}phenyl 4-methylbenzene-1-sulfonate

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

3537-5296

Molecular Formula

C21H18N4O4S2 (C21 H18 N4 O4 S2)

Compound Name

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

IUPAC name

2-{[(6Z)-2-ethyl-5-imino-7-oxo-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}phenyl 4-methylbenzene-1-sulfonate

SMILES

CCC(SC1=NC(/C2=C\c(cccc3)c3OS(c3ccc(C)cc3)(=O)=O)=O)=NN1C2=N

InChI

InChI=1S/C21H18N4O4S2/c1-3-18-24-25-19(22)16(20(26)23-21(25)30-18)12-14-6-4-5-7-17(14)29-31(27,28)15-10-8-13(2)9-11-15/h4-12,22H,3H2,1-2H3

InChI Key

JVPPDGFHTZQCSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02109915

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

3.537

Distribution Coefficient, logD

2.181

Water Solubility, LogSw

-3.72

Polar Surface Area

90.771

Acid Dissociation Constant (pKa)

23.59

Base Dissociation Constant (pKb)

8.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3537-5296 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3537-5296?
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What is the minimum amount of 3537-5296 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3537-5296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3537-5296
  • 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 3537-5296 available by request