4489-4522 Screening compound: ethyl (2Z)-2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-5-(2-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

4489-4522 Screening compound: ethyl (2Z)-2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-5-(2-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
4489-4522 Screening compound: ethyl (2Z)-2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-5-(2-methoxyphenyl)-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 4489-4522
ethyl (2Z)-2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-5-(2-methoxyphenyl)-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

4489-4522

Molecular Formula

C29H25ClN2O5S (C29 H25 ClN2 O5 S)

Compound Name

ethyl (2Z)-2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-5-(2-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

IUPAC name

ethyl (2Z)-2-{[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene}-5-(2-methoxyphenyl)-7-methyl-3-oxo-2H3H5H-[13]thiazolo[32-a]pyrimidine-6-carboxylate

SMILES

CCOC(C(C(c(cccc1)c1OC)N1C2=O)=C(C)N=C1S/C2=C\c1ccc(-c2c(C)ccc(Cl)c2)o1)=O

InChI

InChI=1S/C29H25ClN2O5S/c1-5-36-28(34)25-17(3)31-29-32(26(25)20-8-6-7-9-22(20)35-4)27(33)24(38-29)15-19-12-13-23(37-19)21-14-18(30)11-10-16(21)2/h6-15,26H,5H2,1-4H3/t26-/m0/s1

InChI Key

BIJBSCGDVXJDJV-SANMLTNESA-N

MDL Number (MFCD)

MFCD01836028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.05

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.924

Distribution Coefficient, logD

6.924

Water Solubility, LogSw

-6.19

Polar Surface Area

60.948

Acid Dissociation Constant (pKa)

27.35

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

4489-4522 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 4489-4522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-4522?
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What is the minimum amount of 4489-4522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-4522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-4522
  • 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 4489-4522 available by request