3853-0089 Screening compound: 2-{[(4Z)-1-methyl-1,4-dihydroquinolin-4-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

3853-0089 Screening compound: 2-{[(4Z)-1-methyl-1,4-dihydroquinolin-4-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
3853-0089 Screening compound: 2-{[(4Z)-1-methyl-1,4-dihydroquinolin-4-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3853-0089
2-{[(4Z)-1-methyl-1,4-dihydroquinolin-4-ylidene]methyl}-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

3853-0089

Molecular Formula

C21H20N2O3S2 (C21 H20 N2 O3 S2)

Compound Name

2-{[(4Z)-1-methyl-1,4-dihydroquinolin-4-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-{[(4Z)-1-methyl-14-dihydroquinolin-4-ylidene]methyl}-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

CN(C=C1)c(cccc2)c2/C1=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C21H20N2O3S2/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3

InChI Key

XHJAABZMBBCGAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02735558

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.102

Distribution Coefficient, logD

2.102

Water Solubility, LogSw

-2.85

Polar Surface Area

45.691

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-1.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

3853-0089 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3853-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3853-0089?
Check Price and Availability of 3853-0089, 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 3853-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3853-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3853-0089
  • 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 3853-0089 available by request