5066-0018 Screening compound: methyl (2Z)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-2H,3H,7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

5066-0018 Screening compound: methyl (2Z)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-2H,3H,7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
5066-0018 Screening compound: methyl (2Z)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-2H,3H,7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5066-0018
methyl (2Z)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-2H,3H,7H-[1,3]thiazolo[3,2-a]pyridine-8-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

5066-0018

Molecular Formula

C23H15Br2N3O3S (C23 H15 Br2 N3 O3 S)

Compound Name

methyl (2Z)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-2H,3H,7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

IUPAC name

methyl (2Z)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-2H3H7H-[13]thiazolo[32-a]pyridine-8-carboxylate

SMILES

COC(C(C(c(cccc1)c1Br)C(C#N)=C(N)N1C2=O)=C1S/C2=C\c(cccc1)c1Br)=O

InChI

InChI=1S/C23H15Br2N3O3S/c1-31-23(30)19-18(13-7-3-5-9-16(13)25)14(11-26)20(27)28-21(29)17(32-22(19)28)10-12-6-2-4-8-15(12)24/h2-10,18H,27H2,1H3/t18-/m0/s1

InChI Key

JBADTOBTYHIOLU-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01789426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

573.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.835

Distribution Coefficient, logD

4.835

Water Solubility, LogSw

-4.84

Polar Surface Area

74.520

Acid Dissociation Constant (pKa)

13.52

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.70

5066-0018 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 5066-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5066-0018?
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What is the minimum amount of 5066-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5066-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5066-0018
  • 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 5066-0018 available by request