0456-0043 Screening compound: 3-[(2Z)-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

0456-0043 Screening compound: 3-[(2Z)-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate
0456-0043 Screening compound: 3-[(2Z)-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0456-0043
3-[(2Z)-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

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

0456-0043

Molecular Formula

C14H16NO3S3 (C14 H16 NO3 S3)

Compound Name

3-[(2Z)-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

IUPAC name

3-[(2Z)-2-(2-sulfanylidenebutylidene)-23-dihydro-13-benzothiazol-3-yl]propane-1-sulfonate

SMILES

CCC(/C=C1\Sc(cccc2)c2N1CCCS([O-])(=O)=O)=S

InChI

InChI=1S/C14H17NO3S3/c1-2-11(19)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17,18)/p-1

InChI Key

BATOTSHCIOGUJH-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00643216

Chemical and Physical Properties

Saltdata

Na+

Molecular Weight

342.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.912

Distribution Coefficient, logD

1.912

Water Solubility, LogSw

-2.29

Polar Surface Area

44.961

Acid Dissociation Constant (pKa)

21.65

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

0456-0043 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 0456-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0456-0043?
Check Price and Availability of 0456-0043, 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 0456-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0456-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0456-0043
  • 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 0456-0043 available by request