0456-0048 Screening compound: 5-chloro-2-[(1E)-2-(methylsulfanyl)prop-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

0456-0048 Screening compound: 5-chloro-2-[(1E)-2-(methylsulfanyl)prop-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
0456-0048 Screening compound: 5-chloro-2-[(1E)-2-(methylsulfanyl)prop-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0456-0048
5-chloro-2-[(1E)-2-(methylsulfanyl)prop-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

0456-0048

Molecular Formula

C14H16ClNO3S3 (C14 H16 ClNO3 S3)

Compound Name

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

IUPAC name

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

SMILES

C/C(/SC)=C\c1[n+](CCCS([O-])(=O)=O)c(cc(cc2)Cl)c2s1

InChI

InChI=1S/C14H16ClNO3S3/c1-10(20-2)8-14-16(6-3-7-22(17,18)19)12-9-11(15)4-5-13(12)21-14/h4-5,8-9H,3,6-7H2,1-2H3

InChI Key

LEUYRNKCLVOIDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00643221

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.94

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.680

Distribution Coefficient, logD

2.680

Water Solubility, LogSw

-3.16

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

35.70

0456-0048 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0456-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0456-0048?
Check Price and Availability of 0456-0048, 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 0456-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0456-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0456-0048
  • 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 0456-0048 available by request