6456-0231 Screening compound: 1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

6456-0231 Screening compound: 1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
6456-0231 Screening compound: 1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6456-0231
1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

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

6456-0231

Molecular Formula

C19H16N4OS3 (C19 H16 N4 OS3)

Compound Name

1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

IUPAC name

1-(5-phenyl-45-dihydro-1H-pyrazol-1-yl)-2-[(4-phenyl-5-sulfanylidene-45-dihydro-134-thiadiazol-2-yl)sulfanyl]ethan-1-one

SMILES

O=C(CSC(SC1=S)=NN1c1ccccc1)N1N=CCC1c1ccccc1

InChI

InChI=1S/C19H16N4OS3/c24-17(23-16(11-12-20-23)14-7-3-1-4-8-14)13-26-18-21-22(19(25)27-18)15-9-5-2-6-10-15/h1-10,12,16H,11,13H2/t16-/m0/s1

InChI Key

YPFDYCMLSXZDJP-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03904008

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.575

Distribution Coefficient, logD

4.575

Water Solubility, LogSw

-4.52

Polar Surface Area

41.634

Acid Dissociation Constant (pKa)

19.52

Base Dissociation Constant (pKb)

3.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

6456-0231 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 6456-0231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6456-0231?
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What is the minimum amount of 6456-0231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6456-0231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6456-0231
  • 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 6456-0231 available by request