8008-5833 Screening compound: (2E)-N-(2-{[(4-tert-butylphenyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide

8008-5833 Screening compound: (2E)-N-(2-{[(4-tert-butylphenyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide
8008-5833 Screening compound: (2E)-N-(2-{[(4-tert-butylphenyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-5833
(2E)-N-(2-{[(4-tert-butylphenyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide

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

8008-5833

Molecular Formula

C27H26N2OS2 (C27 H26 N2 OS2)

Compound Name

(2E)-N-(2-{[(4-tert-butylphenyl)methyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide

IUPAC name

(2E)-N-(2-{[(4-tert-butylphenyl)methyl]sulfanyl}-13-benzothiazol-6-yl)-3-phenylprop-2-enamide

SMILES

CC(C)(C)c1ccc(CSc2nc(ccc(NC(/C=C/c3ccccc3)=O)c3)c3s2)cc1

InChI

InChI=1S/C27H26N2OS2/c1-27(2,3)21-12-9-20(10-13-21)18-31-26-29-23-15-14-22(17-24(23)32-26)28-25(30)16-11-19-7-5-4-6-8-19/h4-17H,18H2,1-3H3,(H,28,30)

InChI Key

PZEWQPTYPYRFIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305487

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.65

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.940

Distribution Coefficient, logD

7.940

Water Solubility, LogSw

-5.65

Polar Surface Area

31.926

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

8008-5833 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 8008-5833 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-5833?
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What is the minimum amount of 8008-5833 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-5833
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-5833
  • 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 8008-5833 available by request