E013-0121 Screening compound: 3-(3-chloro-2-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione

E013-0121 Screening compound: 3-(3-chloro-2-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione
E013-0121 Screening compound: 3-(3-chloro-2-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-0121
3-(3-chloro-2-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione

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

E013-0121

Molecular Formula

C18H17ClN2O2S (C18 H17 ClN2 O2 S)

Compound Name

3-(3-chloro-2-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-[(3-chloro-2-methylphenyl)amino]-4-methyl-5-(4-methylphenyl)-1lambda62-thiazole-11-dione

SMILES

CC(C(Nc1cccc(Cl)c1C)=N1)=C(c2ccc(C)cc2)S1(=O)=O

InChI

InChI=1S/C18H17ClN2O2S/c1-11-7-9-14(10-8-11)17-13(3)18(21-24(17,22)23)20-16-6-4-5-15(19)12(16)2/h4-10H,1-3H3,(H,20,21)

InChI Key

ZZOYUJVITCBRSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837203

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.86

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.889

Distribution Coefficient, logD

4.863

Water Solubility, LogSw

-5.04

Polar Surface Area

50.147

Acid Dissociation Constant (pKa)

8.61

Base Dissociation Constant (pKb)

-3.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

E013-0121 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E013-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-0121?
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What is the minimum amount of E013-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-0121
  • 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 E013-0121 available by request