4476-3412 Screening compound: 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethane-1-sulfonic acid

4476-3412 Screening compound: 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethane-1-sulfonic acid
4476-3412 Screening compound: 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethane-1-sulfonic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4476-3412
2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethane-1-sulfonic 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

4476-3412

Molecular Formula

C13H13NO6S3 (C13 H13 NO6 S3)

Compound Name

2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethane-1-sulfonic acid

IUPAC name

2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]ethane-1-sulfonic acid

SMILES

COc(ccc(/C=C(/C(N1CCS(O)(=O)=O)=O)\SC1=S)c1)c1O

InChI

InChI=1S/C13H13NO6S3/c1-20-10-3-2-8(6-9(10)15)7-11-12(16)14(13(21)22-11)4-5-23(17,18)19/h2-3,6-7,15H,4-5H2,1H3,(H,17,18,19)

InChI Key

HDHDOVNHRVTYLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03461392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.45

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.176

Distribution Coefficient, logD

-9.494

Water Solubility, LogSw

-1.92

Polar Surface Area

83.930

Acid Dissociation Constant (pKa)

-1.92

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4476-3412 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4476-3412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4476-3412?
Check Price and Availability of 4476-3412, 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 4476-3412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4476-3412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4476-3412
  • 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 4476-3412 available by request