8016-1047 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

8016-1047 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
8016-1047 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1047
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

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

8016-1047

Molecular Formula

C17H13ClN2O3S2 (C17 H13 ClN2 O3 S2)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-[(5-chloro-13-benzothiazol-2-yl)sulfanyl]acetamide

SMILES

O=C(CSc1nc(cc(cc2)Cl)c2s1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C17H13ClN2O3S2/c18-11-2-4-15-12(6-11)20-17(25-15)24-8-16(21)19-7-10-1-3-13-14(5-10)23-9-22-13/h1-6H,7-9H2,(H,19,21)

InChI Key

DSTRXOGFJBRFBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02716403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.89

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.419

Distribution Coefficient, logD

4.419

Water Solubility, LogSw

-4.55

Polar Surface Area

50.635

Acid Dissociation Constant (pKa)

14.82

Base Dissociation Constant (pKb)

0.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

8016-1047 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-1047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1047?
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What is the minimum amount of 8016-1047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1047
  • 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 8016-1047 available by request