C998-0521 Screening compound: 2-[(2-chloro-6-fluorobenzyl)-4-isopropylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

C998-0521 Screening compound: 2-[(2-chloro-6-fluorobenzyl)-4-isopropylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
C998-0521 Screening compound: 2-[(2-chloro-6-fluorobenzyl)-4-isopropylanilino]-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 C998-0521
2-[(2-chloro-6-fluorobenzyl)-4-isopropylanilino]-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

C998-0521

Molecular Formula

C21H22ClFN2O2S2 (C21 H22 ClFN2 O2 S2)

Compound Name

2-[(2-chloro-6-fluorobenzyl)-4-isopropylanilino]-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][4-(propan-2-yl)phenyl]amino}-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

CC(C)c(cc1)ccc1N(Cc(c(F)ccc1)c1Cl)C1=NC(CS(C2)(=O)=O)C2S1

InChI

InChI=1S/C21H22ClFN2O2S2/c1-13(2)14-6-8-15(9-7-14)25(10-16-17(22)4-3-5-18(16)23)21-24-19-11-29(26,27)12-20(19)28-21/h3-9,13,19-20H,10-12H2,1-2H3

InChI Key

LYSOKCNJTWMXJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809556

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453

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

5.275

Distribution Coefficient, logD

5.275

Water Solubility, LogSw

-6.06

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

38.10

References: we are preparing a list of scientific research reports with C998-0521 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 C998-0521
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0521
  • 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 C998-0521 available by request