0687-0344 Screening compound: N-[1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide

0687-0344 Screening compound: N-[1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
0687-0344 Screening compound: N-[1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0687-0344
N-[1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide

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

0687-0344

Molecular Formula

C13H13Cl3N2OS2 (C13 H13 Cl3 N2 OS2)

Compound Name

N-[1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide

IUPAC name

N-[1-(13-benzothiazol-2-ylsulfanyl)-222-trichloroethyl]butanamide

SMILES

CCCC(NC(C(Cl)(Cl)Cl)Sc1nc(cccc2)c2s1)=O

InChI

InChI=1S/C13H13Cl3N2OS2/c1-2-5-10(19)18-11(13(14,15)16)21-12-17-8-6-3-4-7-9(8)20-12/h3-4,6-7,11H,2,5H2,1H3,(H,18,19)/t11-/m0/s1

InChI Key

FYPGVBJIBQXFMB-NSHDSACASA-N

MDL Number (MFCD)

MFCD00627994

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.75

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.249

Distribution Coefficient, logD

5.202

Water Solubility, LogSw

-5.54

Polar Surface Area

32.696

Acid Dissociation Constant (pKa)

8.35

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

0687-0344 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 0687-0344 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0687-0344?
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What is the minimum amount of 0687-0344 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0687-0344
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0687-0344
  • 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 0687-0344 available by request