4137-0349 Screening compound: 4-methylbenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-methylhydrazone

4137-0349 Screening compound: 4-methylbenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-methylhydrazone
4137-0349 Screening compound: 4-methylbenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-methylhydrazone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4137-0349
4-methylbenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-methylhydrazone

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

4137-0349

Molecular Formula

C16H15N3O2S (C16 H15 N3 O2 S)

Compound Name

4-methylbenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-methylhydrazone

IUPAC name

3-[(2E)-1-methyl-2-[(4-methylphenyl)methylidene]hydrazin-1-yl]-1lambda62-benzothiazole-11-dione

SMILES

Cc1ccc(/C=N/N(C)C(c2c3cccc2)=NS3(=O)=O)cc1

InChI

InChI=1S/C16H15N3O2S/c1-12-7-9-13(10-8-12)11-17-19(2)16-14-5-3-4-6-15(14)22(20,21)18-16/h3-11H,1-2H3

InChI Key

PHEMGYXVRBWIPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05150151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.346

Distribution Coefficient, logD

2.346

Water Solubility, LogSw

-2.73

Polar Surface Area

51.426

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

4137-0349 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4137-0349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4137-0349?
Check Price and Availability of 4137-0349, 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 4137-0349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4137-0349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4137-0349
  • 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 4137-0349 available by request