C176-0453 Screening compound: 4-(4-bromobenzenesulfonyl)-5-(butan-2-ylsulfanyl)-2-(furan-2-yl)-1,3-oxazole

C176-0453 Screening compound: 4-(4-bromobenzenesulfonyl)-5-(butan-2-ylsulfanyl)-2-(furan-2-yl)-1,3-oxazole
C176-0453 Screening compound: 4-(4-bromobenzenesulfonyl)-5-(butan-2-ylsulfanyl)-2-(furan-2-yl)-1,3-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C176-0453
4-(4-bromobenzenesulfonyl)-5-(butan-2-ylsulfanyl)-2-(furan-2-yl)-1,3-oxazole

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

C176-0453

Molecular Formula

C17H16BrNO4S2 (C17 H16 BrNO4 S2)

Compound Name

4-(4-bromobenzenesulfonyl)-5-(butan-2-ylsulfanyl)-2-(furan-2-yl)-1,3-oxazole

IUPAC name

4-(4-bromobenzenesulfonyl)-5-(butan-2-ylsulfanyl)-2-(furan-2-yl)-13-oxazole

SMILES

CCC(C)Sc(oc(-c1ccco1)n1)c1S(c(cc1)ccc1Br)(=O)=O

InChI

InChI=1S/C17H16BrNO4S2/c1-3-11(2)24-17-16(19-15(23-17)14-5-4-10-22-14)25(20,21)13-8-6-12(18)7-9-13/h4-11H,3H2,1-2H3/t11-/m0/s1

InChI Key

FOYDXMHLSAWSDS-NSHDSACASA-N

MDL Number (MFCD)

MFCD04459815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.490

Distribution Coefficient, logD

5.490

Water Solubility, LogSw

-5.50

Polar Surface Area

56.518

Acid Dissociation Constant (pKa)

27.89

Base Dissociation Constant (pKb)

-7.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

C176-0453 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C176-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C176-0453?
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What is the minimum amount of C176-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C176-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C176-0453
  • 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 C176-0453 available by request