7527-0157 Screening compound: 3-ethyl-2-{[(1E)-3-{[(1E)-2-ethyl-1,2-dihydroisoquinolin-1-ylidene]methyl}-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-6-methyl-1,3-benzothiazol-3-ium

7527-0157 Screening compound: 3-ethyl-2-{[(1E)-3-{[(1E)-2-ethyl-1,2-dihydroisoquinolin-1-ylidene]methyl}-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-6-methyl-1,3-benzothiazol-3-ium
7527-0157 Screening compound: 3-ethyl-2-{[(1E)-3-{[(1E)-2-ethyl-1,2-dihydroisoquinolin-1-ylidene]methyl}-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-6-methyl-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 7527-0157
3-ethyl-2-{[(1E)-3-{[(1E)-2-ethyl-1,2-dihydroisoquinolin-1-ylidene]methyl}-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-6-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

7527-0157

Molecular Formula

C31H35N2S (C31 H35 N2 S)

Compound Name

3-ethyl-2-{[(1E)-3-{[(1E)-2-ethyl-1,2-dihydroisoquinolin-1-ylidene]methyl}-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-6-methyl-1,3-benzothiazol-3-ium

IUPAC name

3-ethyl-2-{[(1E)-3-{[(1E)-2-ethyl-12-dihydroisoquinolin-1-ylidene]methyl}-55-dimethylcyclohex-2-en-1-ylidene]methyl}-6-methyl-13-benzothiazol-3-ium

SMILES

CCN(C=Cc1c2cccc1)/C2=C/C(CC(C)(C)C1)=C/C1=C/c1[n+](CC)c(ccc(C)c2)c2s1

InChI

InChI=1S/C31H35N2S/c1-6-32-15-14-25-10-8-9-11-26(25)28(32)18-23-17-24(21-31(4,5)20-23)19-30-33(7-2)27-13-12-22(3)16-29(27)34-30/h8-19H,6-7,20-21H2,1-5H3/q+1

InChI Key

OWCXIHZSUNKFFC-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

467.7

Hydrogen Bond Acceptors Count

0.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

8.100

Distribution Coefficient, logD

8.099

Water Solubility, LogSw

-6.06

Polar Surface Area

1.859

Acid Dissociation Constant (pKa)

26.25

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.30

7527-0157 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7527-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7527-0157?
Check Price and Availability of 7527-0157, 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 7527-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7527-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7527-0157
  • 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 7527-0157 available by request