C122-0698 Screening compound: 4-[(2-chloro-4-fluorophenyl)methyl]-6-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

C122-0698 Screening compound: 4-[(2-chloro-4-fluorophenyl)methyl]-6-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
C122-0698 Screening compound: 4-[(2-chloro-4-fluorophenyl)methyl]-6-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C122-0698
4-[(2-chloro-4-fluorophenyl)methyl]-6-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1,4-benzothiazin-3-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

C122-0698

Molecular Formula

C23H22ClFN2O4S (C23 H22 ClFN2 O4 S)

Compound Name

4-[(2-chloro-4-fluorophenyl)methyl]-6-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

IUPAC name

4-[(2-chloro-4-fluorophenyl)methyl]-6-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-34-dihydro-2H-14-benzothiazin-3-one

SMILES

O=C(c(cc1)cc(N2Cc(ccc(F)c3)c3Cl)c1SCC2=O)N(CC1)CCC11OCCO1

InChI

InChI=1S/C23H22ClFN2O4S/c24-18-12-17(25)3-1-16(18)13-27-19-11-15(2-4-20(19)32-14-21(27)28)22(29)26-7-5-23(6-8-26)30-9-10-31-23/h1-4,11-12H,5-10,13-14H2

InChI Key

MYTKPVUYDKXDLT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.088

Distribution Coefficient, logD

3.088

Water Solubility, LogSw

-3.56

Polar Surface Area

46.704

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C122-0698 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C122-0698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C122-0698?
Check Price and Availability of C122-0698, 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 C122-0698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C122-0698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C122-0698
  • 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 C122-0698 available by request