1503-0731 Screening compound: 3-(5-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

1503-0731 Screening compound: 3-(5-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
1503-0731 Screening compound: 3-(5-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1503-0731
3-(5-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

1503-0731

Molecular Formula

C18H14N2O6S3 (C18 H14 N2 O6 S3)

Compound Name

3-(5-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}-4-oxo-2-thioxo-1,3-thiazolan-3-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-[(5E)-5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-1lambda6-thiolane-11-dione

SMILES

[O-][N+](c(cc1)ccc1-c1ccc(/C=C(\C(N2C(CC3)CS3(=O)=O)=O)/SC2=S)o1)=O

InChI

InChI=1S/C18H14N2O6S3/c21-17-16(28-18(27)19(17)13-7-8-29(24,25)10-13)9-14-5-6-15(26-14)11-1-3-12(4-2-11)20(22)23/h1-6,9,13H,7-8,10H2/t13-/m1/s1

InChI Key

TTWRZZPAKUKQGA-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD00749763

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.52

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.944

Distribution Coefficient, logD

2.944

Water Solubility, LogSw

-3.48

Polar Surface Area

85.052

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-3.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

1503-0731 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 1503-0731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1503-0731?
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What is the minimum amount of 1503-0731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1503-0731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1503-0731
  • 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 1503-0731 available by request