Y041-8954 Screening compound: methyl 5-(2-chlorophenyl)-2-(1-methyl-5-oxopyrrolidine-3-amido)-1,3-thiazole-4-carboxylate

Y041-8954 Screening compound: methyl 5-(2-chlorophenyl)-2-(1-methyl-5-oxopyrrolidine-3-amido)-1,3-thiazole-4-carboxylate
Y041-8954 Screening compound: methyl 5-(2-chlorophenyl)-2-(1-methyl-5-oxopyrrolidine-3-amido)-1,3-thiazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-8954
methyl 5-(2-chlorophenyl)-2-(1-methyl-5-oxopyrrolidine-3-amido)-1,3-thiazole-4-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

Y041-8954

Molecular Formula

C17H16ClN3O4S (C17 H16 ClN3 O4 S)

Compound Name

methyl 5-(2-chlorophenyl)-2-(1-methyl-5-oxopyrrolidine-3-amido)-1,3-thiazole-4-carboxylate

IUPAC name

methyl 5-(2-chlorophenyl)-2-(1-methyl-5-oxopyrrolidine-3-amido)-13-thiazole-4-carboxylate

SMILES

CN(CC(C1)C(Nc2nc(C(OC)=O)c(-c(cccc3)c3Cl)s2)=O)C1=O

InChI

InChI=1S/C17H16ClN3O4S/c1-21-8-9(7-12(21)22)15(23)20-17-19-13(16(24)25-2)14(26-17)10-5-3-4-6-11(10)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,23)/t9-/m0/s1

InChI Key

DDESKKXSYYDIAS-VIFPVBQESA-N

MDL Number (MFCD)

MFCD22203217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.85

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.142

Distribution Coefficient, logD

2.135

Water Solubility, LogSw

-3.29

Polar Surface Area

72.231

Acid Dissociation Constant (pKa)

9.17

Base Dissociation Constant (pKb)

-0.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.41

Y041-8954 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 Y041-8954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-8954?
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What is the minimum amount of Y041-8954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-8954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-8954
  • 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 Y041-8954 available by request