4090-1983 Screening compound: 3-ethyl-2-[(1E)-2-(phenylamino)prop-1-en-1-yl]-1,3-benzothiazol-3-ium

4090-1983 Screening compound: 3-ethyl-2-[(1E)-2-(phenylamino)prop-1-en-1-yl]-1,3-benzothiazol-3-ium
4090-1983 Screening compound: 3-ethyl-2-[(1E)-2-(phenylamino)prop-1-en-1-yl]-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4090-1983
3-ethyl-2-[(1E)-2-(phenylamino)prop-1-en-1-yl]-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

4090-1983

Molecular Formula

C18H19N2S (C18 H19 N2 S)

Compound Name

3-ethyl-2-[(1E)-2-(phenylamino)prop-1-en-1-yl]-1,3-benzothiazol-3-ium

IUPAC name

3-ethyl-2-[(1E)-2-(phenylamino)prop-1-en-1-yl]-13-benzothiazol-3-ium

SMILES

CC[n+]1c(/C=C(\C)/Nc2ccccc2)sc2c1cccc2

InChI

InChI=1S/C18H18N2S/c1-3-20-16-11-7-8-12-17(16)21-18(20)13-14(2)19-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3/p+1

InChI Key

MUSYZYNYQAOQOM-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD03016282

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

295.43

Hydrogen Bond Acceptors Count

0.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.022

Distribution Coefficient, logD

5.022

Water Solubility, LogSw

-4.63

Polar Surface Area

8.561

Acid Dissociation Constant (pKa)

13.62

Base Dissociation Constant (pKb)

-0.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4090-1983 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4090-1983 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4090-1983?
Check Price and Availability of 4090-1983, 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 4090-1983 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4090-1983
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4090-1983
  • 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 4090-1983 available by request