E013-0453 Screening compound: 5-(3,4-dimethylphenyl)-3-[(2-methoxybenzyl)amino]-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-0453 Screening compound: 5-(3,4-dimethylphenyl)-3-[(2-methoxybenzyl)amino]-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-0453 Screening compound: 5-(3,4-dimethylphenyl)-3-[(2-methoxybenzyl)amino]-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-0453
5-(3,4-dimethylphenyl)-3-[(2-methoxybenzyl)amino]-4-methyl-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

E013-0453

Molecular Formula

C20H22N2O3S (C20 H22 N2 O3 S)

Compound Name

5-(3,4-dimethylphenyl)-3-[(2-methoxybenzyl)amino]-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

5-(34-dimethylphenyl)-3-{[(2-methoxyphenyl)methyl]amino}-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(NCc(cccc1)c1OC)=N1)=C(c2cc(C)c(C)cc2)S1(=O)=O

InChI

InChI=1S/C20H22N2O3S/c1-13-9-10-16(11-14(13)2)19-15(3)20(22-26(19,23)24)21-12-17-7-5-6-8-18(17)25-4/h5-11H,12H2,1-4H3,(H,21,22)

InChI Key

MSCGVXYCYWQMEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837338

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.042

Distribution Coefficient, logD

4.042

Water Solubility, LogSw

-4.15

Polar Surface Area

59.797

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

-3.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with E013-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-0453?
Check Price and Availability of E013-0453, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E013-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-0453
  • 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 E013-0453 available by request