7771-0749 Screening compound: 3,5,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

7771-0749 Screening compound: 3,5,6-trimethyl-2-{[(2Z)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium
7771-0749 Screening compound: 3,5,6-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 7771-0749
3,5,6-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

7771-0749

Molecular Formula

C21H21N2S2 (C21 H21 N2 S2)

Compound Name

3,5,6-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

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

SMILES

Cc(c(C)c1)cc2c1sc(/C=C1\Sc(cccc3)c3N1CC=C)[n+]2C

InChI

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

InChI Key

KBTMLXWOPXRCFV-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

6.270

Distribution Coefficient, logD

6.270

Water Solubility, LogSw

-5.65

Polar Surface Area

3.481

Acid Dissociation Constant (pKa)

28.08

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

7771-0749 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 7771-0749 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7771-0749?
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What is the minimum amount of 7771-0749 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7771-0749
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7771-0749
  • 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 7771-0749 available by request