7599-1411 Screening compound: 2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

7599-1411 Screening compound: 2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione
7599-1411 Screening compound: 2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7599-1411
2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

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

7599-1411

Molecular Formula

C18H16N2O5S (C18 H16 N2 O5 S)

Compound Name

2-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-1,2-benzisothiazole-1,1,3(2H)-trione

IUPAC name

2-{[3-(4-methoxyphenyl)-45-dihydro-12-oxazol-5-yl]methyl}-23-dihydro-1lambda62-benzothiazole-113-trione

SMILES

COc(cc1)ccc1C1=NOC(CN(C(c2c3cccc2)=O)S3(=O)=O)C1

InChI

InChI=1S/C18H16N2O5S/c1-24-13-8-6-12(7-9-13)16-10-14(25-19-16)11-20-18(21)15-4-2-3-5-17(15)26(20,22)23/h2-9,14H,10-11H2,1H3/t14-/m1/s1

InChI Key

UOFBTAKGZNRPGD-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03406962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.4

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

2.136

Distribution Coefficient, logD

2.136

Water Solubility, LogSw

-2.80

Polar Surface Area

75.563

Acid Dissociation Constant (pKa)

22.13

Base Dissociation Constant (pKb)

-5.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.22

7599-1411 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Human Receptors Annotated Library (5376 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 7599-1411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7599-1411?
Check Price and Availability of 7599-1411, 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 7599-1411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7599-1411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7599-1411
  • 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 7599-1411 available by request