K231-0222 Screening compound: 3-(5-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-8-methoxy-2H-chromen-2-one

K231-0222 Screening compound: 3-(5-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-8-methoxy-2H-chromen-2-one
K231-0222 Screening compound: 3-(5-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-8-methoxy-2H-chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K231-0222
3-(5-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-8-methoxy-2H-chromen-2-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

K231-0222

Molecular Formula

C19H11ClF3N3O3S (C19 H11 ClF3 N3 O3 S)

Compound Name

3-(5-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-8-methoxy-2H-chromen-2-one

IUPAC name

3-(5-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-134-thiadiazol-2-yl)-8-methoxy-2H-chromen-2-one

SMILES

COc1cccc(C=C2c3nnc(Nc(cc(C(F)(F)F)cc4)c4Cl)s3)c1OC2=O

InChI

InChI=1S/C19H11ClF3N3O3S/c1-28-14-4-2-3-9-7-11(17(27)29-15(9)14)16-25-26-18(30-16)24-13-8-10(19(21,22)23)5-6-12(13)20/h2-8H,1H3,(H,24,26)

InChI Key

YBTSQRIRAJIERQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088358

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.83

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.591

Distribution Coefficient, logD

5.591

Water Solubility, LogSw

-6.14

Polar Surface Area

59.963

Acid Dissociation Constant (pKa)

12.95

Base Dissociation Constant (pKb)

-5.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

K231-0222 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 K231-0222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K231-0222?
Check Price and Availability of K231-0222, 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 K231-0222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K231-0222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K231-0222
  • 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 K231-0222 available by request