3453-0175 Screening compound: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenylacetamide

3453-0175 Screening compound: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenylacetamide
3453-0175 Screening compound: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-0175
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenylacetamide

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

3453-0175

Molecular Formula

C20H17BrN2O3S2 (C20 H17 BrN2 O3 S2)

Compound Name

2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenylacetamide

IUPAC name

2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-phenylacetamide

SMILES

OCCN(C(CN(C(/C(/S1)=C/c2cccc(Br)c2)=O)C1=S)=O)c1ccccc1

InChI

InChI=1S/C20H17BrN2O3S2/c21-15-6-4-5-14(11-15)12-17-19(26)23(20(27)28-17)13-18(25)22(9-10-24)16-7-2-1-3-8-16/h1-8,11-12,24H,9-10,13H2

InChI Key

SXZQKVQCXALDMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02077806

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.468

Distribution Coefficient, logD

3.468

Water Solubility, LogSw

-3.70

Polar Surface Area

48.443

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

3453-0175 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 3453-0175 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-0175?
Check Price and Availability of 3453-0175, 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 3453-0175 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-0175
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-0175
  • 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 3453-0175 available by request