4491-0111 Screening compound: ethyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4-methyl-1,3-thiazole-5-carboxylate

4491-0111 Screening compound: ethyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4-methyl-1,3-thiazole-5-carboxylate
4491-0111 Screening compound: ethyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4-methyl-1,3-thiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-0111
ethyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4-methyl-1,3-thiazole-5-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

4491-0111

Molecular Formula

C16H17BrN2O4S (C16 H17 BrN2 O4 S)

Compound Name

ethyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4-methyl-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 2-[2-(2-bromo-4-methylphenoxy)acetamido]-4-methyl-13-thiazole-5-carboxylate

SMILES

CCOC(c1c(C)nc(NC(COc(ccc(C)c2)c2Br)=O)s1)=O

InChI

InChI=1S/C16H17BrN2O4S/c1-4-22-15(21)14-10(3)18-16(24-14)19-13(20)8-23-12-6-5-9(2)7-11(12)17/h5-7H,4,8H2,1-3H3,(H,18,19,20)

InChI Key

DGCLRSJMDCDHNO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02213459

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.194

Distribution Coefficient, logD

4.137

Water Solubility, LogSw

-4.25

Polar Surface Area

62.079

Acid Dissociation Constant (pKa)

8.26

Base Dissociation Constant (pKb)

-1.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

4491-0111 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4491-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-0111?
Check Price and Availability of 4491-0111, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4491-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-0111
  • 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 4491-0111 available by request