3229-1521 Screening compound: 2-bromo-6-methoxy-4-{[(5E)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

3229-1521 Screening compound: 2-bromo-6-methoxy-4-{[(5E)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate
3229-1521 Screening compound: 2-bromo-6-methoxy-4-{[(5E)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3229-1521
2-bromo-6-methoxy-4-{[(5E)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

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

3229-1521

Molecular Formula

C19H14BrNO4S2 (C19 H14 BrNO4 S2)

Compound Name

2-bromo-6-methoxy-4-{[(5E)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

IUPAC name

2-bromo-6-methoxy-4-{[(5E)-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(Oc(c(OC)cc(/C=C(\C(N1)=O)/SC1=S)c1)c1Br)=O

InChI

InChI=1S/C19H14BrNO4S2/c1-10-3-5-12(6-4-10)18(23)25-16-13(20)7-11(8-14(16)24-2)9-15-17(22)21-19(26)27-15/h3-9H,1-2H3,(H,21,22,26)

InChI Key

WRBFNWUUPIYXSE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00850565

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.829

Distribution Coefficient, logD

2.478

Water Solubility, LogSw

-4.10

Polar Surface Area

53.082

Acid Dissociation Constant (pKa)

6.07

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

3229-1521 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 3229-1521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3229-1521?
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What is the minimum amount of 3229-1521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3229-1521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3229-1521
  • 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 3229-1521 available by request