3931-3176 Screening compound: 4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)butanamide

3931-3176 Screening compound: 4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)butanamide
3931-3176 Screening compound: 4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3931-3176
4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)butanamide

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

3931-3176

Molecular Formula

C27H24F3N3O2S3 (C27 H24 F3 N3 O2 S3)

Compound Name

4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)butanamide

IUPAC name

4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-13-thiazol-2-yl)butanamide

SMILES

CCc1ccc(/C=C(\C(N2CCCC(Nc3ncc(Cc4cc(C(F)(F)F)ccc4)s3)=O)=O)/SC2=S)cc1

InChI

InChI=1S/C27H24F3N3O2S3/c1-2-17-8-10-18(11-9-17)15-22-24(35)33(26(36)38-22)12-4-7-23(34)32-25-31-16-21(37-25)14-19-5-3-6-20(13-19)27(28,29)30/h3,5-6,8-11,13,15-16H,2,4,7,12,14H2,1H3,(H,31,32,34)

InChI Key

IZPXTLATNSTUSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328604

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.678

Distribution Coefficient, logD

6.675

Water Solubility, LogSw

-5.55

Polar Surface Area

49.867

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

3931-3176 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 3931-3176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3931-3176?
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What is the minimum amount of 3931-3176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3931-3176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3931-3176
  • 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 3931-3176 available by request