5402-0806 Screening compound: ethyl 2-[(3Z)-2-oxo-3,4-dihydro-2H-1,4-benzothiazin-3-ylidene]acetate

5402-0806 Screening compound: ethyl 2-[(3Z)-2-oxo-3,4-dihydro-2H-1,4-benzothiazin-3-ylidene]acetate
5402-0806 Screening compound: ethyl 2-[(3Z)-2-oxo-3,4-dihydro-2H-1,4-benzothiazin-3-ylidene]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5402-0806
ethyl 2-[(3Z)-2-oxo-3,4-dihydro-2H-1,4-benzothiazin-3-ylidene]acetate

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

5402-0806

Molecular Formula

C12H11NO3S (C12 H11 NO3 S)

Compound Name

ethyl 2-[(3Z)-2-oxo-3,4-dihydro-2H-1,4-benzothiazin-3-ylidene]acetate

IUPAC name

ethyl 2-[(3Z)-2-oxo-34-dihydro-2H-14-benzothiazin-3-ylidene]acetate

SMILES

CCOC(/C=C1\Nc(cccc2)c2SC1=O)=O

InChI

InChI=1S/C12H11NO3S/c1-2-16-11(14)7-9-12(15)17-10-6-4-3-5-8(10)13-9/h3-7,13H,2H2,1H3

InChI Key

LMOVKBDIDGBDSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03295851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

249.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.728

Distribution Coefficient, logD

2.727

Water Solubility, LogSw

-3.19

Polar Surface Area

44.650

Acid Dissociation Constant (pKa)

9.80

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

5402-0806 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5402-0806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5402-0806?
Check Price and Availability of 5402-0806, 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 5402-0806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5402-0806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5402-0806
  • 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 5402-0806 available by request