E013-0149 Screening compound: 3-(2-ethyl-6-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione

E013-0149 Screening compound: 3-(2-ethyl-6-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione
E013-0149 Screening compound: 3-(2-ethyl-6-methylanilino)-4-methyl-5-(4-methylphenyl)-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-0149
3-(2-ethyl-6-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

E013-0149

Molecular Formula

C20H22N2O2S (C20 H22 N2 O2 S)

Compound Name

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

IUPAC name

3-[(2-ethyl-6-methylphenyl)amino]-4-methyl-5-(4-methylphenyl)-1lambda62-thiazole-11-dione

SMILES

CCc(cccc1C)c1NC(C(C)=C1c2ccc(C)cc2)=NS1(=O)=O

InChI

InChI=1S/C20H22N2O2S/c1-5-16-8-6-7-14(3)18(16)21-20-15(4)19(25(23,24)22-20)17-11-9-13(2)10-12-17/h6-12H,5H2,1-4H3,(H,21,22)

InChI Key

CHWYAKIFIDXWTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837213

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.570

Distribution Coefficient, logD

4.570

Water Solubility, LogSw

-4.33

Polar Surface Area

49.449

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

-1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

E013-0149 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E013-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-0149?
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What is the minimum amount of E013-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-0149
  • 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 E013-0149 available by request