4157-3462 Screening compound: methyl 2-[(2E)-5-tert-butyl-2H-1,3-benzoxathiol-2-ylidene]-3,3,3-trifluoropropanoate

4157-3462 Screening compound: methyl 2-[(2E)-5-tert-butyl-2H-1,3-benzoxathiol-2-ylidene]-3,3,3-trifluoropropanoate
4157-3462 Screening compound: methyl 2-[(2E)-5-tert-butyl-2H-1,3-benzoxathiol-2-ylidene]-3,3,3-trifluoropropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-3462
methyl 2-[(2E)-5-tert-butyl-2H-1,3-benzoxathiol-2-ylidene]-3,3,3-trifluoropropanoate

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

4157-3462

Molecular Formula

C15H15F3O3S (C15 H15 F3 O3 S)

Compound Name

methyl 2-[(2E)-5-tert-butyl-2H-1,3-benzoxathiol-2-ylidene]-3,3,3-trifluoropropanoate

IUPAC name

methyl 2-[(2E)-5-tert-butyl-2H-13-benzoxathiol-2-ylidene]-333-trifluoropropanoate

SMILES

CC(C)(C)c(cc1)cc(S2)c1O/C2=C(\C(F)(F)F)/C(OC)=O

InChI

InChI=1S/C15H15F3O3S/c1-14(2,3)8-5-6-9-10(7-8)22-13(21-9)11(12(19)20-4)15(16,17)18/h5-7H,1-4H3

InChI Key

LZCMVWMVDAPPAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02167851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.963

Distribution Coefficient, logD

4.963

Water Solubility, LogSw

-4.87

Polar Surface Area

31.291

Acid Dissociation Constant (pKa)

30.17

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

4157-3462 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiparasite Library (23996 compounds)

Antiviral Annotated Library (21441 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4157-3462 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-3462?
Check Price and Availability of 4157-3462, 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 4157-3462 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-3462
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-3462
  • 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 4157-3462 available by request