A0062782 Screening compound: 3,6-bis(2,6-dimethylphenyl)-2,5-disulfanylidene-2H,3H,4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

A0062782 Screening compound: 3,6-bis(2,6-dimethylphenyl)-2,5-disulfanylidene-2H,3H,4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
A0062782 Screening compound: 3,6-bis(2,6-dimethylphenyl)-2,5-disulfanylidene-2H,3H,4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062782
3,6-bis(2,6-dimethylphenyl)-2,5-disulfanylidene-2H,3H,4H,5H,6H,7H-[1,3]thiazolo[4,5-d]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

A0062782

Molecular Formula

C21H19N3OS3 (C21 H19 N3 OS3)

Compound Name

3,6-bis(2,6-dimethylphenyl)-2,5-disulfanylidene-2H,3H,4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

IUPAC name

36-bis(26-dimethylphenyl)-25-disulfanylidene-2H3H4H5H6H7H-[13]thiazolo[45-d]pyrimidin-7-one

SMILES

Cc1cccc(C)c1N(C(NC(N(C1=O)c2c(C)cccc2C)=S)=C1S1)C1=S

InChI

InChI=1S/C21H19N3OS3/c1-11-7-5-8-12(2)15(11)23-18-17(28-21(23)27)19(25)24(20(26)22-18)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3,(H,22,26)

InChI Key

IXXJINRBYFDWOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713636

Chemical and Physical Properties

Saltdata

(C2H5)3N

Molecular Weight

425.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.125

Distribution Coefficient, logD

5.122

Water Solubility, LogSw

-5.00

Polar Surface Area

27.298

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

A0062782 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 A0062782 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062782?
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What is the minimum amount of A0062782 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062782
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062782
  • 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 A0062782 available by request