C998-0626 Screening compound: N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)anilino]acetamide

C998-0626 Screening compound: N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)anilino]acetamide
C998-0626 Screening compound: N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)anilino]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-0626
N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)anilino]acetamide

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

C998-0626

Molecular Formula

C19H17ClFN3O3S2 (C19 H17 ClFN3 O3 S2)

Compound Name

N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)anilino]acetamide

IUPAC name

N-(3-chloro-4-fluorophenyl)-2-({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl}(phenyl)amino)acetamide

SMILES

O=C(CN(C1=NC(CS(C2)(=O)=O)C2S1)c1ccccc1)Nc(cc1)cc(Cl)c1F

InChI

InChI=1S/C19H17ClFN3O3S2/c20-14-8-12(6-7-15(14)21)22-18(25)9-24(13-4-2-1-3-5-13)19-23-16-10-29(26,27)11-17(16)28-19/h1-8,16-17H,9-11H2,(H,22,25)

InChI Key

ZXDGPPHFRPWMRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809579

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.95

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.476

Distribution Coefficient, logD

3.461

Water Solubility, LogSw

-3.83

Polar Surface Area

63.164

Acid Dissociation Constant (pKa)

8.86

Base Dissociation Constant (pKb)

2.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.30

C998-0626 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 C998-0626 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C998-0626?
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What is the minimum amount of C998-0626 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0626
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0626
  • 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 C998-0626 available by request