C354-0069 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate

C354-0069 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate
C354-0069 Screening compound: 2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound C354-0069
2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-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

C354-0069

Molecular Formula

C21H18N4O5S3 (C21 H18 N4 O5 S3)

Compound Name

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

IUPAC name

2-ethoxy-4-{[(6Z)-5-imino-3-(methylsulfanyl)-7-oxo-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-6-ylidene]methyl}phenyl benzenesulfonate

SMILES

CCOc(cc(/C=C(/C(N(C(SC)=NS1)C1=N1)=N)\C1=O)cc1)c1OS(c1ccccc1)(=O)=O

InChI

InChI=1S/C21H18N4O5S3/c1-3-29-17-12-13(9-10-16(17)30-33(27,28)14-7-5-4-6-8-14)11-15-18(22)25-20(23-19(15)26)32-24-21(25)31-2/h4-12,22H,3H2,1-2H3

InChI Key

WRFUYRCKLQURCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14750913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.6

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.705

Distribution Coefficient, logD

2.693

Water Solubility, LogSw

-3.30

Polar Surface Area

95.526

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with C354-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C354-0069?
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What is the minimum amount of C354-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C354-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C354-0069
  • 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 C354-0069 available by request