1682-6977 Screening compound: butyl 3-{5-[(5E)-3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoate

1682-6977 Screening compound: butyl 3-{5-[(5E)-3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoate
1682-6977 Screening compound: butyl 3-{5-[(5E)-3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1682-6977
butyl 3-{5-[(5E)-3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoate

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

1682-6977

Molecular Formula

C20H26N2O6S4 (C20 H26 N2 O6 S4)

Compound Name

butyl 3-{5-[(5E)-3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoate

IUPAC name

butyl 3-{5-[(5E)-3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl}propanoate

SMILES

CCCCOC(CCN(C(/C(/S1)=C(/C(N2CCC(OCCCC)=O)=O)\SC2=S)=O)C1=S)=O

InChI

InChI=1S/C20H26N2O6S4/c1-3-5-11-27-13(23)7-9-21-17(25)15(31-19(21)29)16-18(26)22(20(30)32-16)10-8-14(24)28-12-6-4-2/h3-12H2,1-2H3

InChI Key

SPIRDYZRVYNZQQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00326168

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.7

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.927

Distribution Coefficient, logD

3.927

Water Solubility, LogSw

-3.77

Polar Surface Area

74.323

Acid Dissociation Constant (pKa)

23.71

Base Dissociation Constant (pKb)

-3.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

1682-6977 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1682-6977 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1682-6977?
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What is the minimum amount of 1682-6977 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1682-6977
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1682-6977
  • 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 1682-6977 available by request