5867-4044 Screening compound: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamide

5867-4044 Screening compound: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamide
5867-4044 Screening compound: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5867-4044
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-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

5867-4044

Molecular Formula

C25H17N5OS3 (C25 H17 N5 OS3)

Compound Name

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamide

IUPAC name

N-[4-(13-benzothiazol-2-yl)phenyl]-2-({5-phenyl-[124]triazolo[34-b][13]thiazol-3-yl}sulfanyl)acetamide

SMILES

O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc(cc1)ccc1-c1nc(cccc2)c2s1

InChI

InChI=1S/C25H17N5OS3/c31-22(15-33-25-29-28-24-30(25)20(14-32-24)16-6-2-1-3-7-16)26-18-12-10-17(11-13-18)23-27-19-8-4-5-9-21(19)34-23/h1-14H,15H2,(H,26,31)

InChI Key

QQZMGNKJXZIAFL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03994509

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.036

Distribution Coefficient, logD

6.036

Water Solubility, LogSw

-6.10

Polar Surface Area

54.384

Acid Dissociation Constant (pKa)

13.26

Base Dissociation Constant (pKb)

0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

5867-4044 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 5867-4044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5867-4044?
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What is the minimum amount of 5867-4044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5867-4044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5867-4044
  • 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 5867-4044 available by request