3643-0636 Screening compound: 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3643-0636 Screening compound: 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
3643-0636 Screening compound: 3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3643-0636
3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

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

3643-0636

Molecular Formula

C20H20N4O4S3 (C20 H20 N4 O4 S3)

Compound Name

3-[(5Z)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

IUPAC name

3-[(5Z)-5-[(2H-13-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-134-thiadiazol-2-yl]propanamide

SMILES

CC(C)Cc1nnc(NC(CCN(C(/C(/S2)=C/c(cc3)cc4c3OCO4)=O)C2=S)=O)s1

InChI

InChI=1S/C20H20N4O4S3/c1-11(2)7-17-22-23-19(31-17)21-16(25)5-6-24-18(26)15(30-20(24)29)9-12-3-4-13-14(8-12)28-10-27-13/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,21,23,25)

InChI Key

XVELPYBBFZLXPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02078585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.188

Distribution Coefficient, logD

4.019

Water Solubility, LogSw

-4.24

Polar Surface Area

80.726

Acid Dissociation Constant (pKa)

7.72

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

3643-0636 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 3643-0636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3643-0636?
Check Price and Availability of 3643-0636, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3643-0636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3643-0636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3643-0636
  • 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 3643-0636 available by request