4340-0625 Screening compound: 4-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

4340-0625 Screening compound: 4-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
4340-0625 Screening compound: 4-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4340-0625
4-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

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

4340-0625

Molecular Formula

C26H16ClNO5S3 (C26 H16 ClNO5 S3)

Compound Name

4-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

IUPAC name

4-(4-chlorophenyl)-2-oxo-2H-13-benzoxathiol-5-yl 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-13-thiazolidin-3-yl]propanoate

SMILES

O=C(CCN(C(/C(/S1)=C\c2ccccc2)=O)C1=S)Oc(ccc(O1)c2SC1=O)c2-c(cc1)ccc1Cl

InChI

InChI=1S/C26H16ClNO5S3/c27-17-8-6-16(7-9-17)22-18(10-11-19-23(22)36-26(31)33-19)32-21(29)12-13-28-24(30)20(35-25(28)34)14-15-4-2-1-3-5-15/h1-11,14H,12-13H2

InChI Key

GAKVJQRDTYXTBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02989095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.07

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.915

Distribution Coefficient, logD

5.915

Water Solubility, LogSw

-6.44

Polar Surface Area

58.362

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

4340-0625 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4340-0625 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4340-0625?
Check Price and Availability of 4340-0625, 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 4340-0625 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4340-0625
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4340-0625
  • 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 4340-0625 available by request