5742-0914 Screening compound: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

5742-0914 Screening compound: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
5742-0914 Screening compound: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0914
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

5742-0914

Molecular Formula

C26H22N6OS2 (C26 H22 N6 OS2)

Compound Name

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-[4-(6-methyl-13-benzothiazol-2-yl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cc(cc1)cc2c1nc(-c(cc1)ccc1NC(CSc1nnc(-c3ccncc3)n1CC=C)=O)s2

InChI

InChI=1S/C26H22N6OS2/c1-3-14-32-24(18-10-12-27-13-11-18)30-31-26(32)34-16-23(33)28-20-7-5-19(6-8-20)25-29-21-9-4-17(2)15-22(21)35-25/h3-13,15H,1,14,16H2,2H3,(H,28,33)

InChI Key

ZLBHFZQVKBEODZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03612827

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.205

Distribution Coefficient, logD

5.204

Water Solubility, LogSw

-4.81

Polar Surface Area

66.246

Acid Dissociation Constant (pKa)

13.23

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

5742-0914 in Drug Discovery

Included in Screening Libraries

Human Receptors Annotated Library (5376 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5742-0914 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0914?
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What is the minimum amount of 5742-0914 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0914
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0914
  • 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 5742-0914 available by request