6836-5459 Screening compound: methyl 4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamido]benzoate

6836-5459 Screening compound: methyl 4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamido]benzoate
6836-5459 Screening compound: methyl 4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6836-5459
methyl 4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamido]benzoate

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

6836-5459

Molecular Formula

C13H14N2O3S2 (C13 H14 N2 O3 S2)

Compound Name

methyl 4-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamido]benzoate

IUPAC name

methyl 4-[2-(45-dihydro-13-thiazol-2-ylsulfanyl)acetamido]benzoate

SMILES

COC(c(cc1)ccc1NC(CSC1=NCCS1)=O)=O

InChI

InChI=1S/C13H14N2O3S2/c1-18-12(17)9-2-4-10(5-3-9)15-11(16)8-20-13-14-6-7-19-13/h2-5H,6-8H2,1H3,(H,15,16)

InChI Key

MOWGZWYZJFNMRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03732631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.556

Distribution Coefficient, logD

2.556

Water Solubility, LogSw

-2.81

Polar Surface Area

54.004

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

6836-5459 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 6836-5459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6836-5459?
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What is the minimum amount of 6836-5459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6836-5459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6836-5459
  • 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 6836-5459 available by request