C998-1023 Screening compound: 2-[(2-chloro-6-fluorobenzyl)-2-fluoroanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

C998-1023 Screening compound: 2-[(2-chloro-6-fluorobenzyl)-2-fluoroanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
C998-1023 Screening compound: 2-[(2-chloro-6-fluorobenzyl)-2-fluoroanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-1023
2-[(2-chloro-6-fluorobenzyl)-2-fluoroanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

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

C998-1023

Molecular Formula

C18H15ClF2N2O2S2 (C18 H15 ClF2 N2 O2 S2)

Compound Name

2-[(2-chloro-6-fluorobenzyl)-2-fluoroanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

IUPAC name

2-{[(2-chloro-6-fluorophenyl)methyl](2-fluorophenyl)amino}-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

O=S1(CC2SC(N(Cc(c(F)ccc3)c3Cl)c(cccc3)c3F)=NC2C1)=O

InChI

InChI=1S/C18H15ClF2N2O2S2/c19-12-4-3-6-13(20)11(12)8-23(16-7-2-1-5-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2

InChI Key

DEVCPJJPBHURQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06403977

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.913

Distribution Coefficient, logD

3.913

Water Solubility, LogSw

-4.27

Polar Surface Area

39.714

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.80

C998-1023 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C998-1023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C998-1023?
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What is the minimum amount of C998-1023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-1023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-1023
  • 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 C998-1023 available by request