C998-0914 Screening compound: 2-[(2-chloro-4-fluorobenzyl)-4-ethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

C998-0914 Screening compound: 2-[(2-chloro-4-fluorobenzyl)-4-ethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
C998-0914 Screening compound: 2-[(2-chloro-4-fluorobenzyl)-4-ethylanilino]-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 C998-0914
2-[(2-chloro-4-fluorobenzyl)-4-ethylanilino]-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

C998-0914

Molecular Formula

C20H20ClFN2O2S2 (C20 H20 ClFN2 O2 S2)

Compound Name

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

IUPAC name

2-{[(2-chloro-4-fluorophenyl)methyl](4-ethylphenyl)amino}-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

CCc(cc1)ccc1N(Cc(ccc(F)c1)c1Cl)C1=NC(CS(C2)(=O)=O)C2S1

InChI

InChI=1S/C20H20ClFN2O2S2/c1-2-13-3-7-16(8-4-13)24(10-14-5-6-15(22)9-17(14)21)20-23-18-11-28(25,26)12-19(18)27-20/h3-9,18-19H,2,10-12H2,1H3

InChI Key

RTZPPWPXGGEAEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.117

Distribution Coefficient, logD

5.117

Water Solubility, LogSw

-5.69

Polar Surface Area

40.015

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

References: we are preparing a list of scientific research reports with C998-0914 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0914
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0914
  • 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 C998-0914 available by request