6681-0033 Screening compound: 2-[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate

6681-0033 Screening compound: 2-[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate
6681-0033 Screening compound: 2-[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0033
2-[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate

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

6681-0033

Molecular Formula

C20H15ClN2O4S2 (C20 H15 ClN2 O4 S2)

Compound Name

2-[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 2-thiophenecarboxylate

IUPAC name

2-[(4-chlorophenyl)(11-dioxo-1lambda62-benzothiazol-3-yl)amino]ethyl thiophene-2-carboxylate

SMILES

O=C(c1cccs1)OCCN(C(c1c2cccc1)=NS2(=O)=O)c(cc1)ccc1Cl

InChI

InChI=1S/C20H15ClN2O4S2/c21-14-7-9-15(10-8-14)23(11-12-27-20(24)17-5-3-13-28-17)19-16-4-1-2-6-18(16)29(25,26)22-19/h1-10,13H,11-12H2

InChI Key

NIJHDHMOMUVPNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06756007

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.93

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.561

Distribution Coefficient, logD

4.561

Water Solubility, LogSw

-4.89

Polar Surface Area

63.878

Acid Dissociation Constant (pKa)

30.74

Base Dissociation Constant (pKb)

-4.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

6681-0033 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6681-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0033?
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What is the minimum amount of 6681-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0033
  • 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 6681-0033 available by request