Y502-2981 Screening compound: 3-chlorobenzyl (4-{[3-(difluoromethyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yliden]methyl}-2-ethoxyphenyl) ether

Y502-2981 Screening compound: 3-chlorobenzyl (4-{[3-(difluoromethyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yliden]methyl}-2-ethoxyphenyl) ether
Y502-2981 Screening compound: 3-chlorobenzyl (4-{[3-(difluoromethyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yliden]methyl}-2-ethoxyphenyl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-2981
3-chlorobenzyl (4-{[3-(difluoromethyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yliden]methyl}-2-ethoxyphenyl) ether

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

Y502-2981

Molecular Formula

C22H19ClF2N4O2S (C22 H19 ClF2 N4 O2 S)

Compound Name

3-chlorobenzyl (4-{[3-(difluoromethyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yliden]methyl}-2-ethoxyphenyl) ether

IUPAC name

(7Z)-7-({4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl}methylidene)-3-(difluoromethyl)-6-methyl-7H-[124]triazolo[34-b][134]thiadiazine

SMILES

CCOc(cc(/C=C1\Sc2nnc(C(F)F)n2N=C1C)cc1)c1OCc1cccc(Cl)c1

InChI

InChI=1S/C22H19ClF2N4O2S/c1-3-30-18-10-14(7-8-17(18)31-12-15-5-4-6-16(23)9-15)11-19-13(2)28-29-21(20(24)25)26-27-22(29)32-19/h4-11,20H,3,12H2,1-2H3

InChI Key

NNXYCPNGIWREFV-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.881

Distribution Coefficient, logD

4.881

Water Solubility, LogSw

-5.13

Polar Surface Area

47.124

Acid Dissociation Constant (pKa)

25.38

Base Dissociation Constant (pKb)

4.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.73

Y502-2981 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y502-2981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-2981?
Check Price and Availability of Y502-2981, 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 Y502-2981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-2981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-2981
  • 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 Y502-2981 available by request