0104-0046 Screening compound: 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(dodecylsulfanyl)cyclohexa-2,5-diene-1,4-dione

0104-0046 Screening compound: 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(dodecylsulfanyl)cyclohexa-2,5-diene-1,4-dione
0104-0046 Screening compound: 2-(1,3-benzothiazol-2-ylsulfanyl)-5-(dodecylsulfanyl)cyclohexa-2,5-diene-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 0104-0046
2-(1,3-benzothiazol-2-ylsulfanyl)-5-(dodecylsulfanyl)cyclohexa-2,5-diene-1,4-dione

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

0104-0046

Molecular Formula

C25H31NO2S3 (C25 H31 NO2 S3)

Compound Name

2-(1,3-benzothiazol-2-ylsulfanyl)-5-(dodecylsulfanyl)cyclohexa-2,5-diene-1,4-dione

IUPAC name

2-(13-benzothiazol-2-ylsulfanyl)-5-(dodecylsulfanyl)cyclohexa-25-diene-14-dione

SMILES

CCCCCCCCCCCCSC(C(C=C1Sc2nc(cccc3)c3s2)=O)=CC1=O

InChI

InChI=1S/C25H31NO2S3/c1-2-3-4-5-6-7-8-9-10-13-16-29-23-17-21(28)24(18-20(23)27)31-25-26-19-14-11-12-15-22(19)30-25/h11-12,14-15,17-18H,2-10,13,16H2,1H3

InChI Key

RQJFEVYUVCOMMS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00329275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.72

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

9.306

Distribution Coefficient, logD

9.306

Water Solubility, LogSw

-5.86

Polar Surface Area

35.736

Acid Dissociation Constant (pKa)

28.33

Base Dissociation Constant (pKb)

-5.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.00

References: we are preparing a list of scientific research reports with 0104-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0104-0046?
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What is the minimum amount of 0104-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0104-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0104-0046
  • 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 0104-0046 available by request