C354-0939 Screening compound: 2-bromo-6-ethoxy-4-{[(6Z)-3-(ethylsulfanyl)-5-imino-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl methanesulfonate

C354-0939 Screening compound: 2-bromo-6-ethoxy-4-{[(6Z)-3-(ethylsulfanyl)-5-imino-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl methanesulfonate
C354-0939 Screening compound: 2-bromo-6-ethoxy-4-{[(6Z)-3-(ethylsulfanyl)-5-imino-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl methanesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound C354-0939
2-bromo-6-ethoxy-4-{[(6Z)-3-(ethylsulfanyl)-5-imino-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl methanesulfonate

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

C354-0939

Molecular Formula

C17H17BrN4O5S3 (C17 H17 BrN4 O5 S3)

Compound Name

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

IUPAC name

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

SMILES

CCOc1cc(/C=C(/C(N(C(SCC)=NS2)C2=N2)=N)\C2=O)cc(Br)c1OS(C)(=O)=O

InChI

InChI=1S/C17H17BrN4O5S3/c1-4-26-12-8-9(7-11(18)13(12)27-30(3,24)25)6-10-14(19)22-16(20-15(10)23)29-21-17(22)28-5-2/h6-8,19H,4-5H2,1-3H3

InChI Key

YROHETBKGVBYST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14750954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.45

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

2.669

Distribution Coefficient, logD

2.645

Water Solubility, LogSw

-3.10

Polar Surface Area

96.000

Acid Dissociation Constant (pKa)

23.98

Base Dissociation Constant (pKb)

6.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

C354-0939 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 C354-0939 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C354-0939?
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What is the minimum amount of C354-0939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C354-0939
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C354-0939
  • 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 C354-0939 available by request