0456-0047 Screening compound: 2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

0456-0047 Screening compound: 2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
0456-0047 Screening compound: 2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0456-0047
2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-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

0456-0047

Molecular Formula

C15H19NO3S3 (C15 H19 NO3 S3)

Compound Name

2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

CC/C(/SC)=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C15H19NO3S3/c1-3-12(20-2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3

InChI Key

BBVUWAOKFAPJAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00643220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.405

Distribution Coefficient, logD

2.405

Water Solubility, LogSw

-2.30

Polar Surface Area

44.318

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

0456-0047 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0456-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0456-0047?
Check Price and Availability of 0456-0047, 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 0456-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0456-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0456-0047
  • 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 0456-0047 available by request