C639-0415 Screening compound: (6Z)-3-(benzylsulfanyl)-6-[(5-{[(4-chlorophenyl)methyl]sulfanyl}furan-2-yl)methylidene]-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C639-0415 Screening compound: (6Z)-3-(benzylsulfanyl)-6-[(5-{[(4-chlorophenyl)methyl]sulfanyl}furan-2-yl)methylidene]-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
C639-0415 Screening compound: (6Z)-3-(benzylsulfanyl)-6-[(5-{[(4-chlorophenyl)methyl]sulfanyl}furan-2-yl)methylidene]-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C639-0415
(6Z)-3-(benzylsulfanyl)-6-[(5-{[(4-chlorophenyl)methyl]sulfanyl}furan-2-yl)methylidene]-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

C639-0415

Molecular Formula

C24H17ClN4O2S3 (C24 H17 ClN4 O2 S3)

Compound Name

(6Z)-3-(benzylsulfanyl)-6-[(5-{[(4-chlorophenyl)methyl]sulfanyl}furan-2-yl)methylidene]-5-imino-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

IUPAC name

(6Z)-3-(benzylsulfanyl)-6-[(5-{[(4-chlorophenyl)methyl]sulfanyl}furan-2-yl)methylidene]-5-imino-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-7-one

SMILES

N=C(/C1=C/c(o2)ccc2SCc(cc2)ccc2Cl)N(C(SCc2ccccc2)=NS2)C2=NC1=O

InChI

InChI=1S/C24H17ClN4O2S3/c25-17-8-6-16(7-9-17)13-32-20-11-10-18(31-20)12-19-21(26)29-23(27-22(19)30)34-28-24(29)33-14-15-4-2-1-3-5-15/h1-12,26H,13-14H2

InChI Key

IQRHKAHGVPXOIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14778646

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.08

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.312

Distribution Coefficient, logD

5.307

Water Solubility, LogSw

-5.96

Polar Surface Area

59.987

Acid Dissociation Constant (pKa)

28.02

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

C639-0415 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 C639-0415 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C639-0415?
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What is the minimum amount of C639-0415 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C639-0415
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C639-0415
  • 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 C639-0415 available by request