3704-0331 Screening compound: 3-benzoyl-2-[2-(4-nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate

3704-0331 Screening compound: 3-benzoyl-2-[2-(4-nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate
3704-0331 Screening compound: 3-benzoyl-2-[2-(4-nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3704-0331
3-benzoyl-2-[2-(4-nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate

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

3704-0331

Molecular Formula

C23H15N2O7S (C23 H15 N2 O7 S)

Compound Name

3-benzoyl-2-[2-(4-nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate

IUPAC name

3-benzoyl-2-[2-(4-nitrophenyl)-2-oxoethyl]-11-dioxo-2H-1lambda62-benzothiazin-4-olate

SMILES

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

InChI

InChI=1S/C23H16N2O7S/c26-19(15-10-12-17(13-11-15)25(29)30)14-24-21(22(27)16-6-2-1-3-7-16)23(28)18-8-4-5-9-20(18)33(24,31)32/h1-13,28H,14H2/p-1

InChI Key

FZEANNZCQTWKJI-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD02238684

Chemical and Physical Properties

Saltdata

(C2H5)2NH2+

Molecular Weight

463.45

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.622

Distribution Coefficient, logD

3.622

Water Solubility, LogSw

-3.99

Polar Surface Area

106.839

Acid Dissociation Constant (pKa)

19.26

Base Dissociation Constant (pKb)

-10.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.35

References: we are preparing a list of scientific research reports with 3704-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3704-0331?
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What is the minimum amount of 3704-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3704-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3704-0331
  • 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 3704-0331 available by request