4137-1028 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

4137-1028 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
4137-1028 Screening compound: ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4137-1028
ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-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

4137-1028

Molecular Formula

C30H23BrN2O7S (C30 H23 BrN2 O7 S)

Compound Name

ethyl (2Z)-5-(2H-1,3-benzodioxol-5-yl)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-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-2-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-2H3H5H-[13]thiazolo[32-a]pyrimidine-6-carboxylate

SMILES

CCOC(C(C(c(cc1)cc2c1OCO2)N1C2=O)=C(c3ccccc3)N=C1S/C2=C\c1cc(Br)cc(OC)c1O)=O

InChI

InChI=1S/C30H23BrN2O7S/c1-3-38-29(36)24-25(16-7-5-4-6-8-16)32-30-33(26(24)17-9-10-20-21(12-17)40-15-39-20)28(35)23(41-30)13-18-11-19(31)14-22(37-2)27(18)34/h4-14,26,34H,3,15H2,1-2H3/t26-/m0/s1

InChI Key

COZHAOLADMQRBJ-SANMLTNESA-N

MDL Number (MFCD)

MFCD02632161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

635.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.543

Distribution Coefficient, logD

6.460

Water Solubility, LogSw

-5.53

Polar Surface Area

86.202

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4137-1028 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 4137-1028 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4137-1028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4137-1028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4137-1028
  • 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 4137-1028 available by request