5697-0083 Screening compound: 4-(34-dimethyl-1lambda5-pyridin-1-ylium-1-yl)-2-oxo-5-[(E)-{[(phenylcarbamothioyl)amino]imino}methyl]-23-dihydro-13-thiazol-3-ide

5697-0083 Screening compound: 4-(34-dimethyl-1lambda5-pyridin-1-ylium-1-yl)-2-oxo-5-[(E)-{[(phenylcarbamothioyl)amino]imino}methyl]-23-dihydro-13-thiazol-3-ide
5697-0083 Screening compound: 4-(34-dimethyl-1lambda5-pyridin-1-ylium-1-yl)-2-oxo-5-[(E)-{[(phenylcarbamothioyl)amino]imino}methyl]-23-dihydro-13-thiazol-3-ide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5697-0083
4-(34-dimethyl-1lambda5-pyridin-1-ylium-1-yl)-2-oxo-5-[(E)-{[(phenylcarbamothioyl)amino]imino}methyl]-23-dihydro-13-thiazol-3-ide

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

5697-0083

Molecular Formula

C18H17N5OS2 (C18 H17 N5 OS2)

Compound Name

4-(34-dimethyl-1lambda5-pyridin-1-ylium-1-yl)-2-oxo-5-[(E)-{[(phenylcarbamothioyl)amino]imino}methyl]-23-dihydro-13-thiazol-3-ide

IUPAC name

4-(34-dimethyl-1lambda5-pyridin-1-ylium-1-yl)-2-oxo-5-[(E)-{[(phenylcarbamothioyl)amino]imino}methyl]-23-dihydro-13-thiazol-3-ide

SMILES

Cc(cc1)c(C)c[n+]1C([N-]1)=C(/C=N/NC(Nc2ccccc2)=S)SC1=O

InChI

InChI=1S/C18H17N5OS2/c1-12-8-9-23(11-13(12)2)16-15(26-18(24)21-16)10-19-22-17(25)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2-,19,20,21,22,24,25)

InChI Key

QZZSCPFYJHYMGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01617606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.497

Distribution Coefficient, logD

4.497

Water Solubility, LogSw

-4.12

Polar Surface Area

58.389

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

-3.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

5697-0083 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5697-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5697-0083?
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What is the minimum amount of 5697-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5697-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5697-0083
  • 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 5697-0083 available by request