D336-5997 Screening compound: ethyl 2-({6-[2-(4-fluorophenoxy)acetamido]-1,3-benzothiazol-2-yl}sulfanyl)acetate

D336-5997 Screening compound: ethyl 2-({6-[2-(4-fluorophenoxy)acetamido]-1,3-benzothiazol-2-yl}sulfanyl)acetate
D336-5997 Screening compound: ethyl 2-({6-[2-(4-fluorophenoxy)acetamido]-1,3-benzothiazol-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-5997
ethyl 2-({6-[2-(4-fluorophenoxy)acetamido]-1,3-benzothiazol-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

D336-5997

Molecular Formula

C19H17FN2O4S2 (C19 H17 FN2 O4 S2)

Compound Name

ethyl 2-({6-[2-(4-fluorophenoxy)acetamido]-1,3-benzothiazol-2-yl}sulfanyl)acetate

IUPAC name

ethyl 2-({6-[2-(4-fluorophenoxy)acetamido]-13-benzothiazol-2-yl}sulfanyl)acetate

SMILES

CCOC(CSc1nc(ccc(NC(COc(cc2)ccc2F)=O)c2)c2s1)=O

InChI

InChI=1S/C19H17FN2O4S2/c1-2-25-18(24)11-27-19-22-15-8-5-13(9-16(15)28-19)21-17(23)10-26-14-6-3-12(20)4-7-14/h3-9H,2,10-11H2,1H3,(H,21,23)

InChI Key

PQLUYBCXMDIGJT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14820163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.414

Distribution Coefficient, logD

4.414

Water Solubility, LogSw

-4.24

Polar Surface Area

59.856

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

D336-5997 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D336-5997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-5997?
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What is the minimum amount of D336-5997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-5997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-5997
  • 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 D336-5997 available by request