4491-2113 Screening compound: 4-{4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}benzoic acid

4491-2113 Screening compound: 4-{4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}benzoic acid
4491-2113 Screening compound: 4-{4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-2113
4-{4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}benzoic acid

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

4491-2113

Molecular Formula

C21H17FN2O4S2 (C21 H17 FN2 O4 S2)

Compound Name

4-{4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamido}benzoic acid

IUPAC name

4-{4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]butanamido}benzoic acid

SMILES

OC(c(cc1)ccc1NC(CCCN(C(/C(/S1)=C/c(cc2)ccc2F)=O)C1=S)=O)=O

InChI

InChI=1S/C21H17FN2O4S2/c22-15-7-3-13(4-8-15)12-17-19(26)24(21(29)30-17)11-1-2-18(25)23-16-9-5-14(6-10-16)20(27)28/h3-10,12H,1-2,11H2,(H,23,25)(H,27,28)

InChI Key

QBSRBEJBEGLZOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02655363

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.475

Distribution Coefficient, logD

1.080

Water Solubility, LogSw

-3.84

Polar Surface Area

67.978

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

4491-2113 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4491-2113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-2113?
Check Price and Availability of 4491-2113, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4491-2113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-2113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-2113
  • 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 4491-2113 available by request