E022-1331 Screening compound: N-[(4-methylphenyl)methyl]-4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide

E022-1331 Screening compound: N-[(4-methylphenyl)methyl]-4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide
E022-1331 Screening compound: N-[(4-methylphenyl)methyl]-4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E022-1331
N-[(4-methylphenyl)methyl]-4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)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

E022-1331

Molecular Formula

C19H20N2O2S (C19 H20 N2 O2 S)

Compound Name

N-[(4-methylphenyl)methyl]-4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide

IUPAC name

N-[(4-methylphenyl)methyl]-4-(3-oxo-23-dihydro-12-benzothiazol-2-yl)butanamide

SMILES

Cc1ccc(CNC(CCCN2Sc(cccc3)c3C2=O)=O)cc1

InChI

InChI=1S/C19H20N2O2S/c1-14-8-10-15(11-9-14)13-20-18(22)7-4-12-21-19(23)16-5-2-3-6-17(16)24-21/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,20,22)

InChI Key

RQNFRYILTFMCDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14840690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.379

Distribution Coefficient, logD

2.379

Water Solubility, LogSw

-2.91

Polar Surface Area

42.077

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

E022-1331 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with E022-1331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E022-1331?
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What is the minimum amount of E022-1331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E022-1331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E022-1331
  • 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 E022-1331 available by request