8008-8901 Screening compound: (NZ)-N-[(2-chloro-6-fluorophenyl)methylidene]-3,5,5-trimethyl-N-oxido-2-sulfanylidene-1,3-thiazolidin-4-aminium

8008-8901 Screening compound: (NZ)-N-[(2-chloro-6-fluorophenyl)methylidene]-3,5,5-trimethyl-N-oxido-2-sulfanylidene-1,3-thiazolidin-4-aminium
8008-8901 Screening compound: (NZ)-N-[(2-chloro-6-fluorophenyl)methylidene]-3,5,5-trimethyl-N-oxido-2-sulfanylidene-1,3-thiazolidin-4-aminium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-8901
(NZ)-N-[(2-chloro-6-fluorophenyl)methylidene]-3,5,5-trimethyl-N-oxido-2-sulfanylidene-1,3-thiazolidin-4-aminium

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

8008-8901

Molecular Formula

C13H14ClFN2OS2 (C13 H14 ClFN2 OS2)

Compound Name

(NZ)-N-[(2-chloro-6-fluorophenyl)methylidene]-3,5,5-trimethyl-N-oxido-2-sulfanylidene-1,3-thiazolidin-4-aminium

IUPAC name

(NZ)-N-[(2-chloro-6-fluorophenyl)methylidene]-355-trimethyl-N-oxido-2-sulfanylidene-13-thiazolidin-4-aminium

SMILES

CC(C)(C(N1C)/[N+](/[O-])=C/c(c(F)ccc2)c2Cl)SC1=S

InChI

InChI=1S/C13H14ClFN2OS2/c1-13(2)11(16(3)12(19)20-13)17(18)7-8-9(14)5-4-6-10(8)15/h4-7,11H,1-3H3/t11-/m0/s1

InChI Key

YRYKSVAWKIVTBE-NSHDSACASA-N

MDL Number (MFCD)

MFCD01460267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.85

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.880

Distribution Coefficient, logD

3.880

Water Solubility, LogSw

-4.30

Polar Surface Area

21.815

Acid Dissociation Constant (pKa)

29.84

Base Dissociation Constant (pKb)

-8.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

8008-8901 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8008-8901 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-8901?
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What is the minimum amount of 8008-8901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-8901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-8901
  • 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 8008-8901 available by request