4552-0011 Screening compound: 2-(4-fluorophenyl)-5-(3-nitrophenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one

4552-0011 Screening compound: 2-(4-fluorophenyl)-5-(3-nitrophenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one
4552-0011 Screening compound: 2-(4-fluorophenyl)-5-(3-nitrophenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-0011
2-(4-fluorophenyl)-5-(3-nitrophenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-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

4552-0011

Molecular Formula

C17H11FN4O3S (C17 H11 FN4 O3 S)

Compound Name

2-(4-fluorophenyl)-5-(3-nitrophenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one

IUPAC name

2-(4-fluorophenyl)-5-(3-nitrophenyl)-5H6H7H-[124]triazolo[32-b][13]thiazin-7-one

SMILES

[O-][N+](c1cccc(C(C2)Sc3nc(-c(cc4)ccc4F)nn3C2=O)c1)=O

InChI

InChI=1S/C17H11FN4O3S/c18-12-6-4-10(5-7-12)16-19-17-21(20-16)15(23)9-14(26-17)11-2-1-3-13(8-11)22(24)25/h1-8,14H,9H2/t14-/m0/s1

InChI Key

WNRLSMXHPCPUNM-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03146644

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.881

Distribution Coefficient, logD

3.881

Water Solubility, LogSw

-4.20

Polar Surface Area

70.489

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

-4.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.80

4552-0011 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4552-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-0011?
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What is the minimum amount of 4552-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-0011
  • 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 4552-0011 available by request