4489-4633 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

4489-4633 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
4489-4633 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-4633
ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-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

4489-4633

Molecular Formula

C26H23BrN2O7S (C26 H23 BrN2 O7 S)

Compound Name

ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

IUPAC name

ethyl (2Z)-5-(2H-13-benzodioxol-5-yl)-2-[(5-bromo-24-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2H3H5H-[13]thiazolo[32-a]pyrimidine-6-carboxylate

SMILES

CCOC(C(C(c(cc1)cc2c1OCO2)N1C2=O)=C(C)N=C1S/C2=C\c(c(OC)c1)cc(Br)c1OC)=O

InChI

InChI=1S/C26H23BrN2O7S/c1-5-34-25(31)22-13(2)28-26-29(23(22)14-6-7-17-20(9-14)36-12-35-17)24(30)21(37-26)10-15-8-16(27)19(33-4)11-18(15)32-3/h6-11,23H,5,12H2,1-4H3/t23-/m0/s1

InChI Key

VPYBOIOAJNRSSQ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01455366

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.229

Distribution Coefficient, logD

5.229

Water Solubility, LogSw

-5.14

Polar Surface Area

78.124

Acid Dissociation Constant (pKa)

27.35

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

4489-4633 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 4489-4633 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-4633?
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What is the minimum amount of 4489-4633 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-4633
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-4633
  • 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 4489-4633 available by request