D097-0045 Screening compound: 3-benzoyl-1,1-dioxo-2-propyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-nitrobenzoate

D097-0045 Screening compound: 3-benzoyl-1,1-dioxo-2-propyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-nitrobenzoate
D097-0045 Screening compound: 3-benzoyl-1,1-dioxo-2-propyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D097-0045
3-benzoyl-1,1-dioxo-2-propyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-nitrobenzoate

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

D097-0045

Molecular Formula

C25H20N2O7S (C25 H20 N2 O7 S)

Compound Name

3-benzoyl-1,1-dioxo-2-propyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-nitrobenzoate

IUPAC name

3-benzoyl-11-dioxo-2-propyl-2H-1lambda62-benzothiazin-4-yl 4-nitrobenzoate

SMILES

CCCN(C(C(c1ccccc1)=O)=C(c1c2cccc1)OC(c(cc1)ccc1[N+]([O-])=O)=O)S2(=O)=O

InChI

InChI=1S/C25H20N2O7S/c1-2-16-26-22(23(28)17-8-4-3-5-9-17)24(20-10-6-7-11-21(20)35(26,32)33)34-25(29)18-12-14-19(15-13-18)27(30)31/h3-15H,2,16H2,1H3

InChI Key

MXQVYZQXECXISA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811814

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.51

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.847

Distribution Coefficient, logD

4.847

Water Solubility, LogSw

-4.71

Polar Surface Area

99.466

Acid Dissociation Constant (pKa)

27.96

Base Dissociation Constant (pKb)

-11.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

D097-0045 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 D097-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D097-0045?
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What is the minimum amount of D097-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D097-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D097-0045
  • 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 D097-0045 available by request