5629-0403 Screening compound: (5Z)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one

5629-0403 Screening compound: (5Z)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
5629-0403 Screening compound: (5Z)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5629-0403
(5Z)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-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

5629-0403

Molecular Formula

C19H14N4O4S (C19 H14 N4 O4 S)

Compound Name

(5Z)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one

IUPAC name

(5Z)-2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H6H-[124]triazolo[32-b][13]thiazol-6-one

SMILES

CCOc(cc1)ccc1-c1nn(C(/C(/S2)=C/c(cccc3)c3[N+]([O-])=O)=O)c2n1

InChI

InChI=1S/C19H14N4O4S/c1-2-27-14-9-7-12(8-10-14)17-20-19-22(21-17)18(24)16(28-19)11-13-5-3-4-6-15(13)23(25)26/h3-11H,2H2,1H3

InChI Key

XLCUHXFUWXXVSL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03532917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.314

Distribution Coefficient, logD

4.314

Water Solubility, LogSw

-4.32

Polar Surface Area

77.400

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-3.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

5629-0403 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 5629-0403 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5629-0403?
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What is the minimum amount of 5629-0403 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5629-0403
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5629-0403
  • 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 5629-0403 available by request