5442-3113 Screening compound: ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-3-carboxylate

5442-3113 Screening compound: ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-3-carboxylate
5442-3113 Screening compound: ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5442-3113
ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-3-carboxylate

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

5442-3113

Molecular Formula

C19H22N2O4S (C19 H22 N2 O4 S)

Compound Name

ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-3-carboxylate

IUPAC name

ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-45-dihydro-13-thiazol-2-yl]piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(S/C1=C\c(cc2)ccc2OC)=NC1=O)=O

InChI

InChI=1S/C19H22N2O4S/c1-3-25-18(23)14-5-4-10-21(12-14)19-20-17(22)16(26-19)11-13-6-8-15(24-2)9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3/t14-/m0/s1

InChI Key

HHAYOUAAQBYJRH-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03684533

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.032

Distribution Coefficient, logD

3.032

Water Solubility, LogSw

-3.18

Polar Surface Area

53.826

Acid Dissociation Constant (pKa)

22.59

Base Dissociation Constant (pKb)

0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

5442-3113 in Drug Discovery

Included in Screening Libraries

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 5442-3113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5442-3113?
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What is the minimum amount of 5442-3113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5442-3113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5442-3113
  • 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 5442-3113 available by request