6069-4702 Screening compound: 2-{5-[(3Z)-5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}butanedioic acid

6069-4702 Screening compound: 2-{5-[(3Z)-5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}butanedioic acid
6069-4702 Screening compound: 2-{5-[(3Z)-5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}butanedioic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6069-4702
2-{5-[(3Z)-5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}butanedioic acid

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

6069-4702

Molecular Formula

C15H9BrN2O6S2 (C15 H9 BrN2 O6 S2)

Compound Name

2-{5-[(3Z)-5-bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}butanedioic acid

IUPAC name

2-{5-[(3Z)-5-bromo-2-oxo-23-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl}butanedioic acid

SMILES

OC(CC(C(O)=O)N(C(/C(/S1)=C(\c(cc(cc2)Br)c2N2)/C2=O)=O)C1=S)=O

InChI

InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8H,4H2,(H,17,21)(H,19,20)(H,23,24)/b11-10-

InChI Key

QGNRETMYLHRUBB-KHPPLWFESA-N

MDL Number (MFCD)

MFCD00366372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.28

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.791

Distribution Coefficient, logD

-2.502

Water Solubility, LogSw

-2.45

Polar Surface Area

97.675

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

-2.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.30

6069-4702 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6069-4702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6069-4702?
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What is the minimum amount of 6069-4702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6069-4702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6069-4702
  • 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 6069-4702 available by request