C451-0125 Screening compound: (2E)-6-[(4-fluorophenyl)methyl]-2-[(naphthalen-1-yl)methylidene]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C451-0125 Screening compound: (2E)-6-[(4-fluorophenyl)methyl]-2-[(naphthalen-1-yl)methylidene]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
C451-0125 Screening compound: (2E)-6-[(4-fluorophenyl)methyl]-2-[(naphthalen-1-yl)methylidene]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C451-0125
(2E)-6-[(4-fluorophenyl)methyl]-2-[(naphthalen-1-yl)methylidene]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

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

C451-0125

Molecular Formula

C23H14FN3O2S (C23 H14 FN3 O2 S)

Compound Name

(2E)-6-[(4-fluorophenyl)methyl]-2-[(naphthalen-1-yl)methylidene]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

IUPAC name

(2E)-6-[(4-fluorophenyl)methyl]-2-[(naphthalen-1-yl)methylidene]-2H3H7H-[13]thiazolo[32-b][124]triazine-37-dione

SMILES

O=C(/C(/SC1=N2)=C\c3cccc4ccccc34)N1N=C(Cc(cc1)ccc1F)C2=O

InChI

InChI=1S/C23H14FN3O2S/c24-17-10-8-14(9-11-17)12-19-21(28)25-23-27(26-19)22(29)20(30-23)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11,13H,12H2

InChI Key

QOOPPOOBCRDVPR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06290892

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.330

Distribution Coefficient, logD

4.330

Water Solubility, LogSw

-4.59

Polar Surface Area

50.280

Acid Dissociation Constant (pKa)

20.99

Base Dissociation Constant (pKb)

-0.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.30

C451-0125 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 C451-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C451-0125?
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What is the minimum amount of C451-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C451-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C451-0125
  • 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 C451-0125 available by request