E013-2490 Screening compound: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-5-(3-chlorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-2490 Screening compound: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-5-(3-chlorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-2490 Screening compound: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-5-(3-chlorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-2490
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-5-(3-chlorophenyl)-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

E013-2490

Molecular Formula

C22H22ClN3O4S (C22 H22 ClN3 O4 S)

Compound Name

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-5-(3-chlorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-5-(3-chlorophenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(N1CCN(Cc(cc2)cc3c2OCO3)CC1)=N1)=C(c2cccc(Cl)c2)S1(=O)=O

InChI

InChI=1S/C22H22ClN3O4S/c1-15-21(17-3-2-4-18(23)12-17)31(27,28)24-22(15)26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)30-14-29-19/h2-6,11-12H,7-10,13-14H2,1H3

InChI Key

DCYDXNUXCHEMFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.95

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.726

Distribution Coefficient, logD

3.202

Water Solubility, LogSw

-4.13

Polar Surface Area

63.786

Acid Dissociation Constant (pKa)

28.77

Base Dissociation Constant (pKb)

7.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

E013-2490 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 E013-2490 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-2490?
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What is the minimum amount of E013-2490 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-2490
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-2490
  • 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 E013-2490 available by request