C528-0331 Screening compound: methyl 2-(2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}acetamido)benzoate

C528-0331 Screening compound: methyl 2-(2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}acetamido)benzoate
C528-0331 Screening compound: methyl 2-(2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C528-0331
methyl 2-(2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}acetamido)benzoate

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

C528-0331

Molecular Formula

C22H22N2O6S (C22 H22 N2 O6 S)

Compound Name

methyl 2-(2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}acetamido)benzoate

IUPAC name

methyl 2-(2-{[5-methyl-2-(4-methylphenyl)-13-oxazol-4-yl]methanesulfonyl}acetamido)benzoate

SMILES

Cc1c(CS(CC(Nc(cccc2)c2C(OC)=O)=O)(=O)=O)nc(-c2ccc(C)cc2)o1

InChI

InChI=1S/C22H22N2O6S/c1-14-8-10-16(11-9-14)21-24-19(15(2)30-21)12-31(27,28)13-20(25)23-18-7-5-4-6-17(18)22(26)29-3/h4-11H,12-13H2,1-3H3,(H,23,25)

InChI Key

XHXKNLXAMWVXFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14766891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.864

Distribution Coefficient, logD

2.822

Water Solubility, LogSw

-3.57

Polar Surface Area

90.015

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

-3.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C528-0331 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with C528-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C528-0331?
Check Price and Availability of C528-0331, 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 C528-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C528-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C528-0331
  • 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 C528-0331 available by request