5701-0714 Screening compound: (2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one

5701-0714 Screening compound: (2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one
5701-0714 Screening compound: (2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5701-0714
(2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one

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

5701-0714

Molecular Formula

C25H21NO3S2 (C25 H21 NO3 S2)

Compound Name

(2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one

IUPAC name

(2E)-3-{3-[(13-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one

SMILES

COc(cc1)ccc1C(/C=C/c(cc1)cc(CSc2nc(cccc3)c3s2)c1OC)=O

InChI

InChI=1S/C25H21NO3S2/c1-28-20-11-9-18(10-12-20)22(27)13-7-17-8-14-23(29-2)19(15-17)16-30-25-26-21-5-3-4-6-24(21)31-25/h3-15H,16H2,1-2H3

InChI Key

NWADAAJTZZPBKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03703818

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.563

Distribution Coefficient, logD

6.563

Water Solubility, LogSw

-5.72

Polar Surface Area

37.198

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

1.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

5701-0714 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 5701-0714 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5701-0714?
Check Price and Availability of 5701-0714, 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 5701-0714 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5701-0714
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5701-0714
  • 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 5701-0714 available by request