5594-2039 Screening compound: methyl 2-[(5Z)-2-(4-chlorobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate

5594-2039 Screening compound: methyl 2-[(5Z)-2-(4-chlorobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate
5594-2039 Screening compound: methyl 2-[(5Z)-2-(4-chlorobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5594-2039
methyl 2-[(5Z)-2-(4-chlorobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate

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

5594-2039

Molecular Formula

C13H9ClN2O4S (C13 H9 ClN2 O4 S)

Compound Name

methyl 2-[(5Z)-2-(4-chlorobenzamido)-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]acetate

IUPAC name

methyl 2-[(5Z)-2-(4-chlorobenzamido)-4-oxo-45-dihydro-13-thiazol-5-ylidene]acetate

SMILES

COC(/C=C1\SC(NC(c(cc2)ccc2Cl)=O)=NC1=O)=O

InChI

InChI=1S/C13H9ClN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19)

InChI Key

CGQCKMLIDHTTIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02140346

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.74

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.793

Distribution Coefficient, logD

-1.178

Water Solubility, LogSw

-2.86

Polar Surface Area

66.654

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-2.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

5594-2039 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 5594-2039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5594-2039?
Check Price and Availability of 5594-2039, 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 5594-2039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5594-2039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5594-2039
  • 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 5594-2039 available by request