3229-0690 Screening compound: 4-{[(5E)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 4-fluorobenzoate

3229-0690 Screening compound: 4-{[(5E)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 4-fluorobenzoate
3229-0690 Screening compound: 4-{[(5E)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3229-0690
4-{[(5E)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 4-fluorobenzoate

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

3229-0690

Molecular Formula

C25H18FNO4S2 (C25 H18 FNO4 S2)

Compound Name

4-{[(5E)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 4-fluorobenzoate

IUPAC name

4-{[(5E)-3-benzyl-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 4-fluorobenzoate

SMILES

COc(cc(/C=C(\C(N1Cc2ccccc2)=O)/SC1=S)cc1)c1OC(c(cc1)ccc1F)=O

InChI

InChI=1S/C25H18FNO4S2/c1-30-21-13-17(7-12-20(21)31-24(29)18-8-10-19(26)11-9-18)14-22-23(28)27(25(32)33-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3

InChI Key

CCTUNVQJKHNCQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02108921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.499

Distribution Coefficient, logD

5.499

Water Solubility, LogSw

-5.53

Polar Surface Area

44.537

Acid Dissociation Constant (pKa)

30.17

Base Dissociation Constant (pKb)

-3.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

3229-0690 in Drug Discovery

Included in Screening Libraries

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 3229-0690 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3229-0690?
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What is the minimum amount of 3229-0690 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3229-0690
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3229-0690
  • 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 3229-0690 available by request