1331-0081 Screening compound: 2-(2-{[(5Z)-3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid

1331-0081 Screening compound: 2-(2-{[(5Z)-3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid
1331-0081 Screening compound: 2-(2-{[(5Z)-3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1331-0081
2-(2-{[(5Z)-3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid

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

1331-0081

Molecular Formula

C19H14N2O5S2 (C19 H14 N2 O5 S2)

Compound Name

2-(2-{[(5Z)-3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid

IUPAC name

2-(2-{[(5Z)-3-benzamido-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]methyl}phenoxy)acetic acid

SMILES

OC(COc1c(/C=C(/C(N2NC(c3ccccc3)=O)=O)\SC2=S)cccc1)=O

InChI

InChI=1S/C19H14N2O5S2/c22-16(23)11-26-14-9-5-4-8-13(14)10-15-18(25)21(19(27)28-15)20-17(24)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,24)(H,22,23)

InChI Key

KTNQDOMOQIMZMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01113068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.786

Distribution Coefficient, logD

-1.451

Water Solubility, LogSw

-3.49

Polar Surface Area

78.813

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-12.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.30

1331-0081 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1331-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1331-0081?
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What is the minimum amount of 1331-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1331-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1331-0081
  • 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 1331-0081 available by request