4476-0084 Screening compound: 2-[(5E)-5-[(furan-2-yl)methylidene]-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-2-yl]phenyl acetate

4476-0084 Screening compound: 2-[(5E)-5-[(furan-2-yl)methylidene]-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-2-yl]phenyl acetate
4476-0084 Screening compound: 2-[(5E)-5-[(furan-2-yl)methylidene]-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-2-yl]phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4476-0084
2-[(5E)-5-[(furan-2-yl)methylidene]-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-2-yl]phenyl acetate

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

4476-0084

Molecular Formula

C17H11N3O4S (C17 H11 N3 O4 S)

Compound Name

2-[(5E)-5-[(furan-2-yl)methylidene]-6-oxo-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-2-yl]phenyl acetate

IUPAC name

2-[(5E)-5-[(furan-2-yl)methylidene]-6-oxo-5H6H-[124]triazolo[32-b][13]thiazol-2-yl]phenyl acetate

SMILES

CC(Oc(cccc1)c1-c1nn(C(/C(/S2)=C\c3ccco3)=O)c2n1)=O

InChI

InChI=1S/C17H11N3O4S/c1-10(21)24-13-7-3-2-6-12(13)15-18-17-20(19-15)16(22)14(25-17)9-11-5-4-8-23-11/h2-9H,1H3

InChI Key

LWXISUIBGGSKFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01943488

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.659

Distribution Coefficient, logD

2.659

Water Solubility, LogSw

-3.44

Polar Surface Area

65.782

Acid Dissociation Constant (pKa)

21.81

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

4476-0084 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 4476-0084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4476-0084?
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What is the minimum amount of 4476-0084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4476-0084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4476-0084
  • 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 4476-0084 available by request