3537-5302 Screening compound: 4-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-nitrobenzene-1-sulfonate

3537-5302 Screening compound: 4-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-nitrobenzene-1-sulfonate
3537-5302 Screening compound: 4-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-nitrobenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3537-5302
4-{[(6Z)-2-ethyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-nitrobenzene-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

3537-5302

Molecular Formula

C21H17N5O7S2 (C21 H17 N5 O7 S2)

Compound Name

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

IUPAC name

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

SMILES

CCC(SC1=NC(/C2=C\c(cc3)cc(OC)c3OS(c(cccc3)c3[N+]([O-])=O)(=O)=O)=O)=NN1C2=N

InChI

InChI=1S/C21H17N5O7S2/c1-3-18-24-25-19(22)13(20(27)23-21(25)34-18)10-12-8-9-15(16(11-12)32-2)33-35(30,31)17-7-5-4-6-14(17)26(28)29/h4-11,22H,3H2,1-2H3

InChI Key

JMTZJCCKUTUYTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02988783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.53

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.469

Distribution Coefficient, logD

0.994

Water Solubility, LogSw

-2.88

Polar Surface Area

131.482

Acid Dissociation Constant (pKa)

23.59

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3537-5302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3537-5302?
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What is the minimum amount of 3537-5302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3537-5302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3537-5302
  • 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 3537-5302 available by request