R052-1591 Screening compound: ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate

R052-1591 Screening compound: ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate
R052-1591 Screening compound: ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound R052-1591
ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}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

R052-1591

Molecular Formula

C12H19N3O3S2 (C12 H19 N3 O3 S2)

Compound Name

ethyl 2-{[4-amino-5-(butylcarbamoyl)-1,3-thiazol-2-yl]sulfanyl}acetate

IUPAC name

ethyl 2-{[4-amino-5-(butylcarbamoyl)-13-thiazol-2-yl]sulfanyl}acetate

SMILES

CCCCNC(c1c(N)nc(SCC(OCC)=O)s1)=O

InChI

InChI=1S/C12H19N3O3S2/c1-3-5-6-14-11(17)9-10(13)15-12(20-9)19-7-8(16)18-4-2/h3-7,13H2,1-2H3,(H,14,17)

InChI Key

WGXPGAZVGFTGPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.331

Distribution Coefficient, logD

2.330

Water Solubility, LogSw

-2.37

Polar Surface Area

74.987

Acid Dissociation Constant (pKa)

15.28

Base Dissociation Constant (pKb)

4.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.30

R052-1591 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with R052-1591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R052-1591?
Check Price and Availability of R052-1591, 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 R052-1591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R052-1591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R052-1591
  • 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 R052-1591 available by request