5408-0517 Screening compound: 4-(tert-butyl)phenyl 2,1,3-benzothiadiazole-5-carboxylate

5408-0517 Screening compound: 4-(tert-butyl)phenyl 2,1,3-benzothiadiazole-5-carboxylate
5408-0517 Screening compound: 4-(tert-butyl)phenyl 2,1,3-benzothiadiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5408-0517
4-(tert-butyl)phenyl 2,1,3-benzothiadiazole-5-carboxylate

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

5408-0517

Molecular Formula

C17H16N2O2S (C17 H16 N2 O2 S)

Compound Name

4-(tert-butyl)phenyl 2,1,3-benzothiadiazole-5-carboxylate

IUPAC name

n/a

SMILES

CC(C)(C)c(cc1)ccc1OC(c1cc2nsnc2cc1)=O

InChI

InChI=1S/C17H16N2O2S/c1-17(2,3)12-5-7-13(8-6-12)21-16(20)11-4-9-14-15(10-11)19-22-18-14/h4-10H,1-3H3

InChI Key

ZMHQYUSXUHEFCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02211303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.150

Distribution Coefficient, logD

5.150

Water Solubility, LogSw

-5.16

Polar Surface Area

40.798

Acid Dissociation Constant (pKa)

30.17

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

5408-0517 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5408-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5408-0517?
Check Price and Availability of 5408-0517, 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 5408-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5408-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5408-0517
  • 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 5408-0517 available by request