0823-0417 Screening compound: 5-(3-isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol

0823-0417 Screening compound: 5-(3-isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol
0823-0417 Screening compound: 5-(3-isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 0823-0417
5-(3-isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol

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

0823-0417

Molecular Formula

C9H5N3OS2 (C9 H5 N3 OS2)

Compound Name

5-(3-isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol

IUPAC name

5-(3-isothiocyanatophenyl)-134-oxadiazole-2-thiol

SMILES

Sc1nnc(-c2cccc(N=C=S)c2)o1

InChI

InChI=1S/C9H5N3OS2/c14-5-10-7-3-1-2-6(4-7)8-11-12-9(15)13-8/h1-4H,(H,12,15)

InChI Key

AQESHBVXNYHGFM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01067686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

235.29

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

3.110

Distribution Coefficient, logD

-0.335

Water Solubility, LogSw

-3.23

Polar Surface Area

38.340

Acid Dissociation Constant (pKa)

3.95

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0823-0417 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0823-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0823-0417?
Check Price and Availability of 0823-0417, 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 0823-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0823-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0823-0417
  • 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 0823-0417 available by request