3453-0173 Screening compound: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-tert-butyl-N-(2-hydroxyethyl)acetamide

3453-0173 Screening compound: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-tert-butyl-N-(2-hydroxyethyl)acetamide
3453-0173 Screening compound: 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-tert-butyl-N-(2-hydroxyethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-0173
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-tert-butyl-N-(2-hydroxyethyl)acetamide

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

3453-0173

Molecular Formula

C18H21BrN2O3S2 (C18 H21 BrN2 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)N(CCO)C(CN(C(/C(/S1)=C/c2cccc(Br)c2)=O)C1=S)=O

InChI

InChI=1S/C18H21BrN2O3S2/c1-18(2,3)21(7-8-22)15(23)11-20-16(24)14(26-17(20)25)10-12-5-4-6-13(19)9-12/h4-6,9-10,22H,7-8,11H2,1-3H3

InChI Key

KZLXJWHKKKGGPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02077804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.41

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

3.023

Distribution Coefficient, logD

3.023

Water Solubility, LogSw

-3.02

Polar Surface Area

49.410

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

1.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

3453-0173 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 3453-0173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-0173?
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What is the minimum amount of 3453-0173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-0173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-0173
  • 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 3453-0173 available by request