4491-2101 Screening compound: 2-{3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}benzoic acid

4491-2101 Screening compound: 2-{3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}benzoic acid
4491-2101 Screening compound: 2-{3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-2101
2-{3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamido}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

4491-2101

Molecular Formula

C22H20N2O6S2 (C22 H20 N2 O6 S2)

Compound Name

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

IUPAC name

2-{3-[(5Z)-5-[(34-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]propanamido}benzoic acid

SMILES

COc(ccc(/C=C(/C(N1CCC(Nc(cccc2)c2C(O)=O)=O)=O)\SC1=S)c1)c1OC

InChI

InChI=1S/C22H20N2O6S2/c1-29-16-8-7-13(11-17(16)30-2)12-18-20(26)24(22(31)32-18)10-9-19(25)23-15-6-4-3-5-14(15)21(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,27,28)

InChI Key

ZUXRHHIOHWDEML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02655351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.437

Distribution Coefficient, logD

-0.976

Water Solubility, LogSw

-3.83

Polar Surface Area

82.541

Acid Dissociation Constant (pKa)

2.99

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

4491-2101 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4491-2101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-2101?
Check Price and Availability of 4491-2101, 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 4491-2101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-2101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-2101
  • 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 4491-2101 available by request