4379-0592 Screening compound: 2-{[2-(4-tert-butylbenzenesulfonyl)ethyl]sulfanyl}-1,3-benzothiazole

4379-0592 Screening compound: 2-{[2-(4-tert-butylbenzenesulfonyl)ethyl]sulfanyl}-1,3-benzothiazole
4379-0592 Screening compound: 2-{[2-(4-tert-butylbenzenesulfonyl)ethyl]sulfanyl}-1,3-benzothiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4379-0592
2-{[2-(4-tert-butylbenzenesulfonyl)ethyl]sulfanyl}-1,3-benzothiazole

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

4379-0592

Molecular Formula

C19H21NO2S3 (C19 H21 NO2 S3)

Compound Name

2-{[2-(4-tert-butylbenzenesulfonyl)ethyl]sulfanyl}-1,3-benzothiazole

IUPAC name

2-{[2-(4-tert-butylbenzenesulfonyl)ethyl]sulfanyl}-13-benzothiazole

SMILES

CC(C)(C)c(cc1)ccc1S(CCSc1nc(cccc2)c2s1)(=O)=O

InChI

InChI=1S/C19H21NO2S3/c1-19(2,3)14-8-10-15(11-9-14)25(21,22)13-12-23-18-20-16-6-4-5-7-17(16)24-18/h4-11H,12-13H2,1-3H3

InChI Key

PLAYGPWQHUCWCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02973338

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.699

Distribution Coefficient, logD

5.699

Water Solubility, LogSw

-5.68

Polar Surface Area

38.085

Acid Dissociation Constant (pKa)

21.07

Base Dissociation Constant (pKb)

0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

4379-0592 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 4379-0592 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4379-0592?
Check Price and Availability of 4379-0592, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4379-0592 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4379-0592
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4379-0592
  • 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 4379-0592 available by request