1588-0017 Screening compound: 2-ethoxy-4-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 3-nitrobenzoate

1588-0017 Screening compound: 2-ethoxy-4-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 3-nitrobenzoate
1588-0017 Screening compound: 2-ethoxy-4-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1588-0017
2-ethoxy-4-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenyl 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

1588-0017

Molecular Formula

C22H18N2O6S2 (C22 H18 N2 O6 S2)

Compound Name

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

IUPAC name

2-ethoxy-4-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}phenyl 3-nitrobenzoate

SMILES

CCOc(cc(/C=C(/C(N1CC=C)=O)\SC1=S)cc1)c1OC(c1cc([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C22H18N2O6S2/c1-3-10-23-20(25)19(32-22(23)31)12-14-8-9-17(18(11-14)29-4-2)30-21(26)15-6-5-7-16(13-15)24(27)28/h3,5-9,11-13H,1,4,10H2,2H3

InChI Key

YGKROHMKYNHQOB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111876

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.325

Distribution Coefficient, logD

4.325

Water Solubility, LogSw

-4.57

Polar Surface Area

77.749

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

1588-0017 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1588-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1588-0017?
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What is the minimum amount of 1588-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1588-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1588-0017
  • 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 1588-0017 available by request