5984-0396 Screening compound: 2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

5984-0396 Screening compound: 2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
5984-0396 Screening compound: 2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5984-0396
2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

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

5984-0396

Molecular Formula

C19H17NO5S2 (C19 H17 NO5 S2)

Compound Name

2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-[(1E)-2-(2H-13-benzodioxol-5-yl)ethenyl]-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

[O-]S(CCC[n+]1c(/C=C/c(cc2)cc3c2OCO3)sc2c1cccc2)(=O)=O

InChI

InChI=1S/C19H17NO5S2/c21-27(22,23)11-3-10-20-15-4-1-2-5-18(15)26-19(20)9-7-14-6-8-16-17(12-14)25-13-24-16/h1-2,4-9,12H,3,10-11,13H2

InChI Key

AYNVMYUUSZGALU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711035

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.784

Distribution Coefficient, logD

2.784

Water Solubility, LogSw

-3.18

Polar Surface Area

61.162

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

5984-0396 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5984-0396 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5984-0396?
Check Price and Availability of 5984-0396, 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 5984-0396 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5984-0396
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5984-0396
  • 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 5984-0396 available by request