4890-0291 Screening compound: 2-{[(2Z)-6-acetamido-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-pentylquinolin-1-ium

4890-0291 Screening compound: 2-{[(2Z)-6-acetamido-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-pentylquinolin-1-ium
4890-0291 Screening compound: 2-{[(2Z)-6-acetamido-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-pentylquinolin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4890-0291
2-{[(2Z)-6-acetamido-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-pentylquinolin-1-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

4890-0291

Molecular Formula

C26H30N3OS (C26 H30 N3 OS)

Compound Name

2-{[(2Z)-6-acetamido-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-pentylquinolin-1-ium

IUPAC name

2-{[(2Z)-6-acetamido-3-ethyl-23-dihydro-13-benzothiazol-2-ylidene]methyl}-1-pentylquinolin-1-ium

SMILES

CCCCC[n+]1c(/C=C2\Sc(cc(cc3)NC(C)=O)c3N2CC)ccc2ccccc12

InChI

InChI=1S/C26H29N3OS/c1-4-6-9-16-29-22(14-12-20-10-7-8-11-23(20)29)18-26-28(5-2)24-15-13-21(27-19(3)30)17-25(24)31-26/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3/p+1

InChI Key

WSBYCXBTFZXTEX-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD03448114

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

432.61

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.769

Distribution Coefficient, logD

6.769

Water Solubility, LogSw

-6.24

Polar Surface Area

24.804

Acid Dissociation Constant (pKa)

12.54

Base Dissociation Constant (pKb)

0.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

4890-0291 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4890-0291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4890-0291?
Check Price and Availability of 4890-0291, 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 4890-0291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4890-0291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4890-0291
  • 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 4890-0291 available by request