D316-0139 Screening compound: 3-acetyl-2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-methylbenzoate

D316-0139 Screening compound: 3-acetyl-2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-methylbenzoate
D316-0139 Screening compound: 3-acetyl-2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D316-0139
3-acetyl-2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-methylbenzoate

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

D316-0139

Molecular Formula

C21H21NO5S (C21 H21 NO5 S)

Compound Name

3-acetyl-2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-methylbenzoate

IUPAC name

3-acetyl-11-dioxo-2-(propan-2-yl)-2H-1lambda62-benzothiazin-4-yl 4-methylbenzoate

SMILES

CC(C)N(C(C(C)=O)=C(c1c2cccc1)OC(c1ccc(C)cc1)=O)S2(=O)=O

InChI

InChI=1S/C21H21NO5S/c1-13(2)22-19(15(4)23)20(17-7-5-6-8-18(17)28(22,25)26)27-21(24)16-11-9-14(3)10-12-16/h5-13H,1-4H3

InChI Key

LXHOTWSBTMKVPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.991

Distribution Coefficient, logD

3.991

Water Solubility, LogSw

-4.28

Polar Surface Area

66.581

Acid Dissociation Constant (pKa)

24.32

Base Dissociation Constant (pKb)

-9.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D316-0139 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 D316-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D316-0139?
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What is the minimum amount of D316-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D316-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D316-0139
  • 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 D316-0139 available by request