6405-0046 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate

6405-0046 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate
6405-0046 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6405-0046
2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate

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

6405-0046

Molecular Formula

C23H23NO5S (C23 H23 NO5 S)

Compound Name

2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate

IUPAC name

3-benzoyl-11-dioxo-2-(prop-2-en-1-yl)-2H-1lambda62-benzothiazin-4-yl 22-dimethylpropanoate

SMILES

CC(C)(C)C(OC(c1c2cccc1)=C(C(c1ccccc1)=O)N(CC=C)S2(=O)=O)=O

InChI

InChI=1S/C23H23NO5S/c1-5-15-24-19(20(25)16-11-7-6-8-12-16)21(29-22(26)23(2,3)4)17-13-9-10-14-18(17)30(24,27)28/h5-14H,1,15H2,2-4H3

InChI Key

NRCPAFRUCAFCMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04025443

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.676

Distribution Coefficient, logD

4.676

Water Solubility, LogSw

-4.62

Polar Surface Area

66.356

Acid Dissociation Constant (pKa)

30.19

Base Dissociation Constant (pKb)

-10.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

6405-0046 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6405-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6405-0046?
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What is the minimum amount of 6405-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6405-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6405-0046
  • 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 6405-0046 available by request