8017-3660 Screening compound: 3,5-bis[(3-pyridylmethyl)sulfanyl]-4-isothiazolecarbonitrile

8017-3660 Screening compound: 3,5-bis[(3-pyridylmethyl)sulfanyl]-4-isothiazolecarbonitrile
8017-3660 Screening compound: 3,5-bis[(3-pyridylmethyl)sulfanyl]-4-isothiazolecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3660
3,5-bis[(3-pyridylmethyl)sulfanyl]-4-isothiazolecarbonitrile

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

8017-3660

Molecular Formula

C16H12N4S3 (C16 H12 N4 S3)

Compound Name

3,5-bis[(3-pyridylmethyl)sulfanyl]-4-isothiazolecarbonitrile

IUPAC name

bis({[(pyridin-3-yl)methyl]sulfanyl})-12-thiazole-4-carbonitrile

SMILES

N#Cc1c(SCc2cnccc2)snc1SCc1cnccc1

InChI

InChI=1S/C16H12N4S3/c17-7-14-15(21-10-12-3-1-5-18-8-12)20-23-16(14)22-11-13-4-2-6-19-9-13/h1-6,8-9H,10-11H2

InChI Key

RWONCNNRPRKKKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.007

Distribution Coefficient, logD

2.911

Water Solubility, LogSw

-2.77

Polar Surface Area

46.410

Acid Dissociation Constant (pKa)

23.18

Base Dissociation Constant (pKb)

6.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8017-3660 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 8017-3660 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3660?
Check Price and Availability of 8017-3660, 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 8017-3660 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3660
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3660
  • 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 8017-3660 available by request