C355-0594 Screening compound: (6Z)-6-({4-[(2-chlorophenyl)methoxy]phenyl}methylidene)-3-(ethanesulfonyl)-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C355-0594 Screening compound: (6Z)-6-({4-[(2-chlorophenyl)methoxy]phenyl}methylidene)-3-(ethanesulfonyl)-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
C355-0594 Screening compound: (6Z)-6-({4-[(2-chlorophenyl)methoxy]phenyl}methylidene)-3-(ethanesulfonyl)-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C355-0594
(6Z)-6-({4-[(2-chlorophenyl)methoxy]phenyl}methylidene)-3-(ethanesulfonyl)-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

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

C355-0594

Molecular Formula

C21H17ClN4O4S2 (C21 H17 ClN4 O4 S2)

Compound Name

(6Z)-6-({4-[(2-chlorophenyl)methoxy]phenyl}methylidene)-3-(ethanesulfonyl)-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

IUPAC name

(6Z)-6-({4-[(2-chlorophenyl)methoxy]phenyl}methylidene)-3-(ethanesulfonyl)-5-imino-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-7-one

SMILES

CCS(C(N1C(/C2=C/c(cc3)ccc3OCc(cccc3)c3Cl)=N)=NSC1=NC2=O)(=O)=O

InChI

InChI=1S/C21H17ClN4O4S2/c1-2-32(28,29)21-25-31-20-24-19(27)16(18(23)26(20)21)11-13-7-9-15(10-8-13)30-12-14-5-3-4-6-17(14)22/h3-11,23H,2,12H2,1H3

InChI Key

LONBHTKPKQPWLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14751398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.98

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.087

Distribution Coefficient, logD

3.086

Water Solubility, LogSw

-3.63

Polar Surface Area

87.534

Acid Dissociation Constant (pKa)

22.01

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C355-0594 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 C355-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C355-0594?
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What is the minimum amount of C355-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C355-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C355-0594
  • 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 C355-0594 available by request