4611-0027 Screening compound: (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[(2-chlorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

4611-0027 Screening compound: (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[(2-chlorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
4611-0027 Screening compound: (5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[(2-chlorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4611-0027
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[(2-chlorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-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

4611-0027

Molecular Formula

C17H12BrClN2O3S (C17 H12 BrClN2 O3 S)

Compound Name

(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[(2-chlorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

IUPAC name

(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[(2-chlorophenyl)amino]-45-dihydro-13-thiazol-4-one

SMILES

COc(cc(cc1/C=C2/SC(Nc(cccc3)c3Cl)=NC2=O)Br)c1O

InChI

InChI=1S/C17H12BrClN2O3S/c1-24-13-8-10(18)6-9(15(13)22)7-14-16(23)21-17(25-14)20-12-5-3-2-4-11(12)19/h2-8,22H,1H3,(H,20,21,23)

InChI Key

WKRAWGFUKRDPMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03145382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.72

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.516

Distribution Coefficient, logD

4.295

Water Solubility, LogSw

-4.38

Polar Surface Area

54.036

Acid Dissociation Constant (pKa)

7.58

Base Dissociation Constant (pKb)

1.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

4611-0027 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 4611-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4611-0027?
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What is the minimum amount of 4611-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4611-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4611-0027
  • 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 4611-0027 available by request