6313-0030 Screening compound: 2-{[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl (E)-3-(4-methoxyphenyl)-2-propenoate

6313-0030 Screening compound: 2-{[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl (E)-3-(4-methoxyphenyl)-2-propenoate
6313-0030 Screening compound: 2-{[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl (E)-3-(4-methoxyphenyl)-2-propenoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6313-0030
2-{[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl (E)-3-(4-methoxyphenyl)-2-propenoate

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

6313-0030

Molecular Formula

C31H26N2O5S (C31 H26 N2 O5 S)

Compound Name

2-{[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenyl (E)-3-(4-methoxyphenyl)-2-propenoate

IUPAC name

2-{[(11-dioxo-1lambda62-benzothiazol-3-yl)(4-methylphenyl)amino]methyl}phenyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

SMILES

Cc(cc1)ccc1N(Cc(cccc1)c1OC(/C=C/c(cc1)ccc1OC)=O)C(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C31H26N2O5S/c1-22-11-16-25(17-12-22)33(31-27-8-4-6-10-29(27)39(35,36)32-31)21-24-7-3-5-9-28(24)38-30(34)20-15-23-13-18-26(37-2)19-14-23/h3-20H,21H2,1-2H3

InChI Key

IBFCMCQRTOSUGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06760135

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.230

Distribution Coefficient, logD

6.230

Water Solubility, LogSw

-5.58

Polar Surface Area

69.246

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-3.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.70

6313-0030 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6313-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6313-0030?
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What is the minimum amount of 6313-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6313-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6313-0030
  • 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 6313-0030 available by request