E013-3056 Screening compound: 3-[(3,4-dimethoxybenzyl)amino]-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-3056 Screening compound: 3-[(3,4-dimethoxybenzyl)amino]-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-3056 Screening compound: 3-[(3,4-dimethoxybenzyl)amino]-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-3056
3-[(3,4-dimethoxybenzyl)amino]-5-(4-isopropylphenyl)-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

E013-3056

Molecular Formula

C22H26N2O4S (C22 H26 N2 O4 S)

Compound Name

3-[(3,4-dimethoxybenzyl)amino]-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-{[(34-dimethoxyphenyl)methyl]amino}-4-methyl-5-[4-(propan-2-yl)phenyl]-1lambda62-thiazole-11-dione

SMILES

CC(C)c(cc1)ccc1C1=C(C)C(NCc(cc2)cc(OC)c2OC)=NS1(=O)=O

InChI

InChI=1S/C22H26N2O4S/c1-14(2)17-7-9-18(10-8-17)21-15(3)22(24-29(21,25)26)23-13-16-6-11-19(27-4)20(12-16)28-5/h6-12,14H,13H2,1-5H3,(H,23,24)

InChI Key

OKDNRAHZWVROMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.853

Distribution Coefficient, logD

3.853

Water Solubility, LogSw

-4.06

Polar Surface Area

67.427

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

-3.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

References: we are preparing a list of scientific research reports with E013-3056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-3056?
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What is the minimum amount of E013-3056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-3056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-3056
  • 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 E013-3056 available by request