4157-4510 Screening compound: ethyl (2E)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-2H-1,3-oxathiole-4-carboxylate

4157-4510 Screening compound: ethyl (2E)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-2H-1,3-oxathiole-4-carboxylate
4157-4510 Screening compound: ethyl (2E)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-2H-1,3-oxathiole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-4510
ethyl (2E)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-2H-1,3-oxathiole-4-carboxylate

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

4157-4510

Molecular Formula

C16H13F3O5S (C16 H13 F3 O5 S)

Compound Name

ethyl (2E)-5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-2H-1,3-oxathiole-4-carboxylate

IUPAC name

ethyl (2E)-5-phenyl-2-(111-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-2H-13-oxathiole-4-carboxylate

SMILES

CCOC(C(S1)=C(c2ccccc2)O/C1=C(\C(F)(F)F)/C(OC)=O)=O

InChI

InChI=1S/C16H13F3O5S/c1-3-23-14(21)12-11(9-7-5-4-6-8-9)24-15(25-12)10(13(20)22-2)16(17,18)19/h4-8H,3H2,1-2H3

InChI Key

SOIAWOQSOUAHMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02167852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.027

Distribution Coefficient, logD

4.027

Water Solubility, LogSw

-4.13

Polar Surface Area

52.124

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4157-4510 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4157-4510 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-4510?
Check Price and Availability of 4157-4510, 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 4157-4510 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-4510
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-4510
  • 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 4157-4510 available by request