3947-1919 Screening compound: (4E)-1-(1,3-benzothiazol-2-yl)-3-{[(4-chlorophenyl)sulfanyl]methyl}-4-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

3947-1919 Screening compound: (4E)-1-(1,3-benzothiazol-2-yl)-3-{[(4-chlorophenyl)sulfanyl]methyl}-4-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one
3947-1919 Screening compound: (4E)-1-(1,3-benzothiazol-2-yl)-3-{[(4-chlorophenyl)sulfanyl]methyl}-4-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3947-1919
(4E)-1-(1,3-benzothiazol-2-yl)-3-{[(4-chlorophenyl)sulfanyl]methyl}-4-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-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

3947-1919

Molecular Formula

C24H16ClN3O2S2 (C24 H16 ClN3 O2 S2)

Compound Name

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

IUPAC name

(4E)-1-(13-benzothiazol-2-yl)-3-{[(4-chlorophenyl)sulfanyl]methyl}-4-[(4-hydroxyphenyl)methylidene]-45-dihydro-1H-pyrazol-5-one

SMILES

Oc1ccc(/C=C(\C(CSc(cc2)ccc2Cl)=NN2c3nc(cccc4)c4s3)/C2=O)cc1

InChI

InChI=1S/C24H16ClN3O2S2/c25-16-7-11-18(12-8-16)31-14-21-19(13-15-5-9-17(29)10-6-15)23(30)28(27-21)24-26-20-3-1-2-4-22(20)32-24/h1-13,29H,14H2

InChI Key

OIWMXPDESGIVNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062387

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.99

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.284

Distribution Coefficient, logD

6.282

Water Solubility, LogSw

-6.21

Polar Surface Area

53.198

Acid Dissociation Constant (pKa)

9.67

Base Dissociation Constant (pKb)

2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.20

3947-1919 in Drug Discovery

Included in Screening Libraries

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

Integrin Receptors Targeted library (1715 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 3947-1919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3947-1919?
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What is the minimum amount of 3947-1919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3947-1919
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3947-1919
  • 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 3947-1919 available by request