J097-0487 Screening compound: 6-allyl-N~9~-[3-(methylsulfanyl)phenyl]-5,5-dioxo-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide

J097-0487 Screening compound: 6-allyl-N~9~-[3-(methylsulfanyl)phenyl]-5,5-dioxo-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide
J097-0487 Screening compound: 6-allyl-N~9~-[3-(methylsulfanyl)phenyl]-5,5-dioxo-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J097-0487
6-allyl-N~9~-[3-(methylsulfanyl)phenyl]-5,5-dioxo-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide

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

J097-0487

Molecular Formula

C23H20N2O3S2 (C23 H20 N2 O3 S2)

Compound Name

6-allyl-N~9~-[3-(methylsulfanyl)phenyl]-5,5-dioxo-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide

IUPAC name

N-[3-(methylsulfanyl)phenyl]-88-dioxo-9-(prop-2-en-1-yl)-8lambda6-thia-9-azatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaene-13-carboxamide

SMILES

CSc1cccc(NC(c(cc2)cc(-c3c4cccc3)c2N(CC=C)S4(=O)=O)=O)c1

InChI

InChI=1S/C23H20N2O3S2/c1-3-13-25-21-12-11-16(23(26)24-17-7-6-8-18(15-17)29-2)14-20(21)19-9-4-5-10-22(19)30(25,27)28/h3-12,14-15H,1,13H2,2H3,(H,24,26)

InChI Key

XGHMBXXJOHKYSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27225096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.712

Distribution Coefficient, logD

4.712

Water Solubility, LogSw

-4.43

Polar Surface Area

54.103

Acid Dissociation Constant (pKa)

11.32

Base Dissociation Constant (pKb)

-2.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

J097-0487 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with J097-0487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J097-0487?
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What is the minimum amount of J097-0487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J097-0487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J097-0487
  • 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 J097-0487 available by request