3229-0180 Screening compound: 4-{[(5E)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 2,4-dichlorobenzoate

3229-0180 Screening compound: 4-{[(5E)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 2,4-dichlorobenzoate
3229-0180 Screening compound: 4-{[(5E)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 2,4-dichlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3229-0180
4-{[(5E)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 2,4-dichlorobenzoate

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

3229-0180

Molecular Formula

C20H13Cl2NO3S2 (C20 H13 Cl2 NO3 S2)

Compound Name

4-{[(5E)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 2,4-dichlorobenzoate

IUPAC name

4-{[(5E)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}phenyl 24-dichlorobenzoate

SMILES

C=CCN(C(/C(/S1)=C\c(cc2)ccc2OC(c(ccc(Cl)c2)c2Cl)=O)=O)C1=S

InChI

InChI=1S/C20H13Cl2NO3S2/c1-2-9-23-18(24)17(28-20(23)27)10-12-3-6-14(7-4-12)26-19(25)15-8-5-13(21)11-16(15)22/h2-8,10-11H,1,9H2

InChI Key

WLFTZBZBBOKFSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01100392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.847

Distribution Coefficient, logD

5.847

Water Solubility, LogSw

-6.20

Polar Surface Area

37.070

Acid Dissociation Constant (pKa)

33.62

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

3229-0180 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 3229-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3229-0180?
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What is the minimum amount of 3229-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3229-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3229-0180
  • 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 3229-0180 available by request