1246-0660 Screening compound: (2E)-3-(4-butoxyphenyl)-2-(4-{3-oxo-3H-benzo[f]chromen-2-yl}-1,3-thiazol-2-yl)prop-2-enenitrile

1246-0660 Screening compound: (2E)-3-(4-butoxyphenyl)-2-(4-{3-oxo-3H-benzo[f]chromen-2-yl}-1,3-thiazol-2-yl)prop-2-enenitrile
1246-0660 Screening compound: (2E)-3-(4-butoxyphenyl)-2-(4-{3-oxo-3H-benzo[f]chromen-2-yl}-1,3-thiazol-2-yl)prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1246-0660
(2E)-3-(4-butoxyphenyl)-2-(4-{3-oxo-3H-benzo[f]chromen-2-yl}-1,3-thiazol-2-yl)prop-2-enenitrile

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

1246-0660

Molecular Formula

C29H22N2O3S (C29 H22 N2 O3 S)

Compound Name

(2E)-3-(4-butoxyphenyl)-2-(4-{3-oxo-3H-benzo[f]chromen-2-yl}-1,3-thiazol-2-yl)prop-2-enenitrile

IUPAC name

(2E)-3-(4-butoxyphenyl)-2-(4-{3-oxo-3H-benzo[f]chromen-2-yl}-13-thiazol-2-yl)prop-2-enenitrile

SMILES

CCCCOc1ccc(/C=C(/c2nc(C3=Cc(c4ccccc4cc4)c4OC3=O)cs2)\C#N)cc1

InChI

InChI=1S/C29H22N2O3S/c1-2-3-14-33-22-11-8-19(9-12-22)15-21(17-30)28-31-26(18-35-28)25-16-24-23-7-5-4-6-20(23)10-13-27(24)34-29(25)32/h4-13,15-16,18H,2-3,14H2,1H3

InChI Key

GLSJWWHXUXKOAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01245016

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.442

Distribution Coefficient, logD

7.442

Water Solubility, LogSw

-6.77

Polar Surface Area

54.825

Acid Dissociation Constant (pKa)

27.52

Base Dissociation Constant (pKb)

-8.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

1246-0660 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1246-0660 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1246-0660?
Check Price and Availability of 1246-0660, 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 1246-0660 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1246-0660
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1246-0660
  • 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 1246-0660 available by request