7771-0750 Screening compound: 3,4,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

7771-0750 Screening compound: 3,4,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium
7771-0750 Screening compound: 3,4,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 7771-0750
3,4,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-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

7771-0750

Molecular Formula

C21H21N2S2 (C21 H21 N2 S2)

Compound Name

3,4,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

IUPAC name

346-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-23-dihydro-13-benzothiazol-2-ylidene]methyl}-13-benzothiazol-3-ium

SMILES

Cc(cc1C)cc2c1[n+](C)c(/C=C1\Sc(cccc3)c3N1CC=C)s2

InChI

InChI=1S/C21H21N2S2/c1-5-10-23-16-8-6-7-9-17(16)24-20(23)13-19-22(4)21-15(3)11-14(2)12-18(21)25-19/h5-9,11-13H,1,10H2,2-4H3/q+1

InChI Key

OKBQKXQWKPTOFW-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

365.54

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.184

Distribution Coefficient, logD

6.184

Water Solubility, LogSw

-5.62

Polar Surface Area

3.257

Acid Dissociation Constant (pKa)

27.62

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

7771-0750 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 7771-0750 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7771-0750?
Check Price and Availability of 7771-0750, 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 7771-0750 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7771-0750
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7771-0750
  • 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 7771-0750 available by request