3681-1304 Screening compound: 3-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

3681-1304 Screening compound: 3-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate
3681-1304 Screening compound: 3-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1304
3-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

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

3681-1304

Molecular Formula

C18H14N2O3S (C18 H14 N2 O3 S)

Compound Name

3-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

IUPAC name

3-{[(5Z)-2-imino-4-oxo-13-thiazolidin-5-ylidene]methyl}phenyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(Oc1cccc(/C=C(/C(N2)=O)\SC2=N)c1)=O

InChI

InChI=1S/C18H14N2O3S/c1-11-5-7-13(8-6-11)17(22)23-14-4-2-3-12(9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)

InChI Key

OCVNKCDSEOIPJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643748

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.846

Distribution Coefficient, logD

2.845

Water Solubility, LogSw

-3.42

Polar Surface Area

62.891

Acid Dissociation Constant (pKa)

9.86

Base Dissociation Constant (pKb)

2.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

3681-1304 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 3681-1304 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1304?
Check Price and Availability of 3681-1304, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3681-1304 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1304
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1304
  • 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 3681-1304 available by request