3681-1253 Screening compound: 2-chloro-6-ethoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl benzenesulfonate

3681-1253 Screening compound: 2-chloro-6-ethoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl benzenesulfonate
3681-1253 Screening compound: 2-chloro-6-ethoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1253
2-chloro-6-ethoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl benzenesulfonate

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

3681-1253

Molecular Formula

C18H14ClNO5S3 (C18 H14 ClNO5 S3)

Compound Name

2-chloro-6-ethoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl benzenesulfonate

IUPAC name

2-chloro-6-ethoxy-4-{[(5Z)-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}phenyl benzenesulfonate

SMILES

CCOc1cc(/C=C(/C(N2)=O)\SC2=S)cc(Cl)c1OS(c1ccccc1)(=O)=O

InChI

InChI=1S/C18H14ClNO5S3/c1-2-24-14-9-11(10-15-17(21)20-18(26)27-15)8-13(19)16(14)25-28(22,23)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,21,26)

InChI Key

MRGUODAOXGQZSL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.96

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.320

Distribution Coefficient, logD

1.969

Water Solubility, LogSw

-3.54

Polar Surface Area

68.045

Acid Dissociation Constant (pKa)

6.07

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

3681-1253 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3681-1253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1253?
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What is the minimum amount of 3681-1253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1253
  • 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 3681-1253 available by request