7653-0022 Screening compound: 3-methyl-6-[(4-nitrobenzenesulfonyl)methyl]-4H,6H,7H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

7653-0022 Screening compound: 3-methyl-6-[(4-nitrobenzenesulfonyl)methyl]-4H,6H,7H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
7653-0022 Screening compound: 3-methyl-6-[(4-nitrobenzenesulfonyl)methyl]-4H,6H,7H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 7653-0022
3-methyl-6-[(4-nitrobenzenesulfonyl)methyl]-4H,6H,7H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-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

7653-0022

Molecular Formula

C13H12N4O5S2 (C13 H12 N4 O5 S2)

Compound Name

3-methyl-6-[(4-nitrobenzenesulfonyl)methyl]-4H,6H,7H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

IUPAC name

3-methyl-6-[(4-nitrobenzenesulfonyl)methyl]-4H6H7H-[13]thiazolo[23-c][124]triazin-4-one

SMILES

CC1=NN=C2SCC(CS(c(cc3)ccc3[N+]([O-])=O)(=O)=O)N2C1=O

InChI

InChI=1S/C13H12N4O5S2/c1-8-12(18)16-10(6-23-13(16)15-14-8)7-24(21,22)11-4-2-9(3-5-11)17(19)20/h2-5,10H,6-7H2,1H3/t10-/m1/s1

InChI Key

KGWMJPSAUOEZSB-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD06193752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.39

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.082

Distribution Coefficient, logD

1.082

Water Solubility, LogSw

-2.38

Polar Surface Area

97.900

Acid Dissociation Constant (pKa)

21.59

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

7653-0022 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7653-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7653-0022?
Check Price and Availability of 7653-0022, 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 7653-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7653-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7653-0022
  • 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 7653-0022 available by request