1588-0020 Screening compound: 4-{[(5Z)-3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenyl 3-nitrobenzoate

1588-0020 Screening compound: 4-{[(5Z)-3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenyl 3-nitrobenzoate
1588-0020 Screening compound: 4-{[(5Z)-3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenyl 3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1588-0020
4-{[(5Z)-3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenyl 3-nitrobenzoate

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

1588-0020

Molecular Formula

C25H17ClN2O6S2 (C25 H17 ClN2 O6 S2)

Compound Name

4-{[(5Z)-3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenyl 3-nitrobenzoate

IUPAC name

4-{[(5Z)-3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}-2-ethoxyphenyl 3-nitrobenzoate

SMILES

CCOc(cc(/C=C(/C(N1c2cccc(Cl)c2)=O)\SC1=S)cc1)c1OC(c1cc([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C25H17ClN2O6S2/c1-2-33-21-11-15(9-10-20(21)34-24(30)16-5-3-8-19(13-16)28(31)32)12-22-23(29)27(25(35)36-22)18-7-4-6-17(26)14-18/h3-14H,2H2,1H3

InChI Key

SDPMLABZZQWXOB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01246330

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

541

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.618

Distribution Coefficient, logD

5.618

Water Solubility, LogSw

-6.09

Polar Surface Area

76.887

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-0.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

1588-0020 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 1588-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1588-0020?
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What is the minimum amount of 1588-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1588-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1588-0020
  • 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 1588-0020 available by request