C592-3789 Screening compound: 2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide

C592-3789 Screening compound: 2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide
C592-3789 Screening compound: 2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3789
2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide

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

C592-3789

Molecular Formula

C22H21N5OS3 (C22 H21 N5 OS3)

Compound Name

2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide

IUPAC name

2-({5-[(13-benzothiazol-2-ylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl}sulfanyl)-N-benzylacetamide

SMILES

C=CCn1c(SCC(NCc2ccccc2)=O)nnc1CSc1nc(cccc2)c2s1

InChI

InChI=1S/C22H21N5OS3/c1-2-12-27-19(14-30-22-24-17-10-6-7-11-18(17)31-22)25-26-21(27)29-15-20(28)23-13-16-8-4-3-5-9-16/h2-11H,1,12-15H2,(H,23,28)

InChI Key

BPSFRTUQWUQAFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.494

Distribution Coefficient, logD

4.494

Water Solubility, LogSw

-4.46

Polar Surface Area

58.748

Acid Dissociation Constant (pKa)

13.29

Base Dissociation Constant (pKb)

3.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

C592-3789 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C592-3789 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3789?
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What is the minimum amount of C592-3789 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3789
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3789
  • 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 C592-3789 available by request