8011-4697 Screening compound: 2-[(1E)-3-methylcyclohexylidene]-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

8011-4697 Screening compound: 2-[(1E)-3-methylcyclohexylidene]-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
8011-4697 Screening compound: 2-[(1E)-3-methylcyclohexylidene]-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-4697
2-[(1E)-3-methylcyclohexylidene]-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

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

8011-4697

Molecular Formula

C21H18N2O2S (C21 H18 N2 O2 S)

Compound Name

2-[(1E)-3-methylcyclohexylidene]-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

IUPAC name

2-[(1E)-3-methylcyclohexylidene]-2-[4-(2-oxo-2H-chromen-3-yl)-13-thiazol-2-yl]acetonitrile

SMILES

CC(CCC1)C/C1=C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)\C#N

InChI

InChI=1S/C21H18N2O2S/c1-13-5-4-7-14(9-13)17(11-22)20-23-18(12-26-20)16-10-15-6-2-3-8-19(15)25-21(16)24/h2-3,6,8,10,12-13H,4-5,7,9H2,1H3/t13-/m0/s1

InChI Key

LIDOIILJKUMCQF-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD02047819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.203

Distribution Coefficient, logD

5.203

Water Solubility, LogSw

-5.16

Polar Surface Area

47.871

Acid Dissociation Constant (pKa)

25.59

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8011-4697 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human Receptors Annotated Library (5376 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8011-4697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-4697?
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What is the minimum amount of 8011-4697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-4697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-4697
  • 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 8011-4697 available by request