E013-0057 Screening compound: dimethyl 5-{[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]amino}isophthalate

E013-0057 Screening compound: dimethyl 5-{[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]amino}isophthalate
E013-0057 Screening compound: dimethyl 5-{[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]amino}isophthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-0057
dimethyl 5-{[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]amino}isophthalate

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

E013-0057

Molecular Formula

C21H20N2O6S (C21 H20 N2 O6 S)

Compound Name

dimethyl 5-{[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]amino}isophthalate

IUPAC name

13-dimethyl 5-{[4-methyl-5-(4-methylphenyl)-11-dioxo-1lambda62-thiazol-3-yl]amino}benzene-13-dicarboxylate

SMILES

CC(C(Nc1cc(C(OC)=O)cc(C(OC)=O)c1)=N1)=C(c2ccc(C)cc2)S1(=O)=O

InChI

InChI=1S/C21H20N2O6S/c1-12-5-7-14(8-6-12)18-13(2)19(23-30(18,26)27)22-17-10-15(20(24)28-3)9-16(11-17)21(25)29-4/h5-11H,1-4H3,(H,22,23)

InChI Key

AFDBNXKAPZICSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.312

Distribution Coefficient, logD

4.310

Water Solubility, LogSw

-4.35

Polar Surface Area

93.192

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

-6.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

E013-0057 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 E013-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-0057?
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What is the minimum amount of E013-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-0057
  • 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 E013-0057 available by request