3533-0054 Screening compound: 2-(1,3-benzothiazol-2-yl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-4-{(E)-1-[(3-morpholinopropyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one

3533-0054 Screening compound: 2-(1,3-benzothiazol-2-yl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-4-{(E)-1-[(3-morpholinopropyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one
3533-0054 Screening compound: 2-(1,3-benzothiazol-2-yl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-4-{(E)-1-[(3-morpholinopropyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3533-0054
2-(1,3-benzothiazol-2-yl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-4-{(E)-1-[(3-morpholinopropyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-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

3533-0054

Molecular Formula

C25H26ClN5O2S2 (C25 H26 ClN5 O2 S2)

Compound Name

2-(1,3-benzothiazol-2-yl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-4-{(E)-1-[(3-morpholinopropyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one

IUPAC name

n/a

SMILES

O=C1N(c2nc(cccc3)c3s2)N=C(CSc(cc2)ccc2Cl)/C1=C\NCCCN1CCOCC1

InChI

InChI=1S/C25H26ClN5O2S2/c26-18-6-8-19(9-7-18)34-17-22-20(16-27-10-3-11-30-12-14-33-15-13-30)24(32)31(29-22)25-28-21-4-1-2-5-23(21)35-25/h1-2,4-9,16,27H,3,10-15,17H2

InChI Key

ZITWASAHUMFYAQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01921695

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.1

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

4.151

Distribution Coefficient, logD

3.754

Water Solubility, LogSw

-4.49

Polar Surface Area

60.446

Acid Dissociation Constant (pKa)

14.64

Base Dissociation Constant (pKb)

7.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.00

3533-0054 in Drug Discovery

Included in Screening Libraries

Integrin Receptors Targeted library (1715 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Others
  • Kinases

References: we are preparing a list of scientific research reports with 3533-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3533-0054?
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What is the minimum amount of 3533-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3533-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3533-0054
  • 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 3533-0054 available by request