8602-0047 Screening compound: methyl 2-methyl-5-oxo-4-[(1,3-thiazol-2-yl)amino]-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

8602-0047 Screening compound: methyl 2-methyl-5-oxo-4-[(1,3-thiazol-2-yl)amino]-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
8602-0047 Screening compound: methyl 2-methyl-5-oxo-4-[(1,3-thiazol-2-yl)amino]-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0047
methyl 2-methyl-5-oxo-4-[(1,3-thiazol-2-yl)amino]-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

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

8602-0047

Molecular Formula

C11H10F3N3O3S (C11 H10 F3 N3 O3 S)

Compound Name

methyl 2-methyl-5-oxo-4-[(1,3-thiazol-2-yl)amino]-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl 2-methyl-5-oxo-4-[(13-thiazol-2-yl)amino]-4-(trifluoromethyl)-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(NC(C1(C(F)(F)F)Nc2nccs2)=O)=C1C(OC)=O

InChI

InChI=1S/C11H10F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h3-4H,1-2H3,(H,15,17)(H,16,19)/t10-/m0/s1

InChI Key

XMUPFZQSBUKPFU-JTQLQIEISA-N

MDL Number (MFCD)

MFCD06000974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.828

Distribution Coefficient, logD

0.511

Water Solubility, LogSw

-2.44

Polar Surface Area

67.372

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

2.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

8602-0047 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8602-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0047?
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What is the minimum amount of 8602-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0047
  • 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 8602-0047 available by request