6313-0009 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]ethyl (E)-3-(4-methoxyphenyl)-2-propenoate

6313-0009 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]ethyl (E)-3-(4-methoxyphenyl)-2-propenoate
6313-0009 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]ethyl (E)-3-(4-methoxyphenyl)-2-propenoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6313-0009
2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]ethyl (E)-3-(4-methoxyphenyl)-2-propenoate

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

6313-0009

Molecular Formula

C26H24N2O5S (C26 H24 N2 O5 S)

Compound Name

2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]ethyl (E)-3-(4-methoxyphenyl)-2-propenoate

IUPAC name

2-[(11-dioxo-1lambda62-benzothiazol-3-yl)(4-methylphenyl)amino]ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

SMILES

Cc(cc1)ccc1N(CCOC(/C=C/c(cc1)ccc1OC)=O)C(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C26H24N2O5S/c1-19-7-12-21(13-8-19)28(26-23-5-3-4-6-24(23)34(30,31)27-26)17-18-33-25(29)16-11-20-9-14-22(32-2)15-10-20/h3-16H,17-18H2,1-2H3

InChI Key

PLZZJIMPAVXOHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06760133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.177

Distribution Coefficient, logD

5.177

Water Solubility, LogSw

-4.99

Polar Surface Area

69.808

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-3.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

6313-0009 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6313-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6313-0009?
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What is the minimum amount of 6313-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6313-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6313-0009
  • 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 6313-0009 available by request