C355-1036 Screening compound: 4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-fluorobenzoate

C355-1036 Screening compound: 4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-fluorobenzoate
C355-1036 Screening compound: 4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C355-1036
4-{[(6Z)-5-imino-3-(2-methylpropanesulfonyl)-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}-2-methoxyphenyl 2-fluorobenzoate

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

C355-1036

Molecular Formula

C24H21FN4O6S2 (C24 H21 FN4 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CS(C(N1C(/C2=C/c(cc3)cc(OC)c3OC(c(cccc3)c3F)=O)=N)=NSC1=NC2=O)(=O)=O

InChI

InChI=1S/C24H21FN4O6S2/c1-13(2)12-37(32,33)24-28-36-23-27-21(30)16(20(26)29(23)24)10-14-8-9-18(19(11-14)34-3)35-22(31)15-6-4-5-7-17(15)25/h4-11,13,26H,12H2,1-3H3

InChI Key

BRIMPWXXXWAOPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14751615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.58

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.398

Distribution Coefficient, logD

3.397

Water Solubility, LogSw

-3.92

Polar Surface Area

108.402

Acid Dissociation Constant (pKa)

22.72

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

C355-1036 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 C355-1036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C355-1036?
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What is the minimum amount of C355-1036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C355-1036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C355-1036
  • 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 C355-1036 available by request