8014-5076 Screening compound: 2-{5-[(E)-1-(4-chlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolan-3-yl}-4-(methylsulfanyl)butanoic acid

8014-5076 Screening compound: 2-{5-[(E)-1-(4-chlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolan-3-yl}-4-(methylsulfanyl)butanoic acid
8014-5076 Screening compound: 2-{5-[(E)-1-(4-chlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolan-3-yl}-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-5076
2-{5-[(E)-1-(4-chlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolan-3-yl}-4-(methylsulfanyl)butanoic 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

8014-5076

Molecular Formula

C15H14ClNO3S3 (C15 H14 ClNO3 S3)

Compound Name

2-{5-[(E)-1-(4-chlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolan-3-yl}-4-(methylsulfanyl)butanoic acid

IUPAC name

2-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]-4-(methylsulfanyl)butanoic acid

SMILES

CSCCC(C(O)=O)N(C(/C(/S1)=C\c(cc2)ccc2Cl)=O)C1=S

InChI

InChI=1S/C15H14ClNO3S3/c1-22-7-6-11(14(19)20)17-13(18)12(23-15(17)21)8-9-2-4-10(16)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,19,20)/t11-/m0/s1

InChI Key

XVJQAAPMSJQAQB-NSHDSACASA-N

MDL Number (MFCD)

MFCD03765474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.93

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.189

Distribution Coefficient, logD

0.338

Water Solubility, LogSw

-3.63

Polar Surface Area

44.047

Acid Dissociation Constant (pKa)

4.55

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.67

References: we are preparing a list of scientific research reports with 8014-5076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-5076?
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What is the minimum amount of 8014-5076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-5076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-5076
  • 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 8014-5076 available by request