C176-0117 Screening compound: 2-{[4-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one

C176-0117 Screening compound: 2-{[4-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one
C176-0117 Screening compound: 2-{[4-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C176-0117
2-{[4-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one

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

C176-0117

Molecular Formula

C25H21NO4S2 (C25 H21 NO4 S2)

Compound Name

2-{[4-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one

IUPAC name

2-{[4-(4-methylbenzenesulfonyl)-2-(4-methylphenyl)-13-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one

SMILES

Cc(cc1)ccc1-c(o1)nc(S(c2ccc(C)cc2)(=O)=O)c1SCC(c1ccccc1)=O

InChI

InChI=1S/C25H21NO4S2/c1-17-8-12-20(13-9-17)23-26-24(32(28,29)21-14-10-18(2)11-15-21)25(30-23)31-16-22(27)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3

InChI Key

BQNINOVRUZPLKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04459480

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.036

Distribution Coefficient, logD

6.036

Water Solubility, LogSw

-5.65

Polar Surface Area

60.915

Acid Dissociation Constant (pKa)

21.26

Base Dissociation Constant (pKb)

-8.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

C176-0117 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C176-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C176-0117?
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What is the minimum amount of C176-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C176-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C176-0117
  • 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 C176-0117 available by request