4090-1974 Screening compound: 3-ethyl-5-methoxy-2-{[(1E)-3,5,5-trimethylcyclohex-2-en-1-ylidene]methyl}-1,3-benzothiazol-3-ium

4090-1974 Screening compound: 3-ethyl-5-methoxy-2-{[(1E)-3,5,5-trimethylcyclohex-2-en-1-ylidene]methyl}-1,3-benzothiazol-3-ium
4090-1974 Screening compound: 3-ethyl-5-methoxy-2-{[(1E)-3,5,5-trimethylcyclohex-2-en-1-ylidene]methyl}-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4090-1974
3-ethyl-5-methoxy-2-{[(1E)-3,5,5-trimethylcyclohex-2-en-1-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

4090-1974

Molecular Formula

C20H26NOS (C20 H26 NOS)

Compound Name

3-ethyl-5-methoxy-2-{[(1E)-3,5,5-trimethylcyclohex-2-en-1-ylidene]methyl}-1,3-benzothiazol-3-ium

IUPAC name

3-ethyl-5-methoxy-2-{[(1E)-355-trimethylcyclohex-2-en-1-ylidene]methyl}-13-benzothiazol-3-ium

SMILES

CC[n+]1c(/C=C2/C=C(C)CC(C)(C)C2)sc(cc2)c1cc2OC

InChI

InChI=1S/C20H26NOS/c1-6-21-17-11-16(22-5)7-8-18(17)23-19(21)10-15-9-14(2)12-20(3,4)13-15/h7-11H,6,12-13H2,1-5H3/q+1

InChI Key

BCVRTIZCYCYQRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02984315

Chemical and Physical Properties

Saltdata

p-CH3C6H4SO3-

Molecular Weight

328.5

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

5.863

Distribution Coefficient, logD

5.863

Water Solubility, LogSw

-5.62

Polar Surface Area

8.469

Acid Dissociation Constant (pKa)

26.25

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

4090-1974 in Drug Discovery

Included in Screening Libraries

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4090-1974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4090-1974?
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What is the minimum amount of 4090-1974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4090-1974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4090-1974
  • 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 4090-1974 available by request