C355-1045 Screening compound: 2-chloro-4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

C355-1045 Screening compound: 2-chloro-4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate
C355-1045 Screening compound: 2-chloro-4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C355-1045
2-chloro-4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

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

C355-1045

Molecular Formula

C21H17ClN4O6S2 (C21 H17 ClN4 O6 S2)

Compound Name

2-chloro-4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

IUPAC name

2-chloro-4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-6-ylidene]methyl}phenyl furan-2-carboxylate

SMILES

CC(C)CS(C(N1C(/C2=C/c(cc3)cc(Cl)c3OC(c3ccco3)=O)=N)=NSC1=NC2=O)(=O)=O

InChI

InChI=1S/C21H17ClN4O6S2/c1-11(2)10-34(29,30)21-25-33-20-24-18(27)13(17(23)26(20)21)8-12-5-6-15(14(22)9-12)32-19(28)16-4-3-7-31-16/h3-9,11,23H,10H2,1-2H3

InChI Key

IDTYWMWCDJSVDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14751619

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.97

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.954

Distribution Coefficient, logD

2.953

Water Solubility, LogSw

-3.84

Polar Surface Area

109.350

Acid Dissociation Constant (pKa)

22.72

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C355-1045 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 C355-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C355-1045?
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What is the minimum amount of C355-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C355-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C355-1045
  • 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 C355-1045 available by request