4772-0479 Screening compound: 4-{[(E)-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}phenyl acetate

4772-0479 Screening compound: 4-{[(E)-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}phenyl acetate
4772-0479 Screening compound: 4-{[(E)-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4772-0479
4-{[(E)-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}phenyl 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

4772-0479

Molecular Formula

C16H13N3O4S (C16 H13 N3 O4 S)

Compound Name

4-{[(E)-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}phenyl acetate

IUPAC name

4-[(E)-[2-(11-dioxo-1lambda62-benzothiazol-3-yl)hydrazin-1-ylidene]methyl]phenyl acetate

SMILES

CC(Oc1ccc(/C=N/NC(c2c3cccc2)=NS3(=O)=O)cc1)=O

InChI

InChI=1S/C16H13N3O4S/c1-11(20)23-13-8-6-12(7-9-13)10-17-18-16-14-4-2-3-5-15(14)24(21,22)19-16/h2-10H,1H3,(H,18,19)

InChI Key

XERZTOFMLGWVAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03215000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.663

Distribution Coefficient, logD

1.302

Water Solubility, LogSw

-2.62

Polar Surface Area

83.820

Acid Dissociation Constant (pKa)

7.29

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

4772-0479 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 4772-0479 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4772-0479?
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What is the minimum amount of 4772-0479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4772-0479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4772-0479
  • 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 4772-0479 available by request