4126-2608 Screening compound: 3-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-1-(2-phenoxyacetyl)thiourea

4126-2608 Screening compound: 3-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-1-(2-phenoxyacetyl)thiourea
4126-2608 Screening compound: 3-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-1-(2-phenoxyacetyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4126-2608
3-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-1-(2-phenoxyacetyl)thiourea

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

4126-2608

Molecular Formula

C23H19N3O4S (C23 H19 N3 O4 S)

Compound Name

3-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-1-(2-phenoxyacetyl)thiourea

IUPAC name

3-[5-(13-benzoxazol-2-yl)-2-methoxyphenyl]-1-(2-phenoxyacetyl)thiourea

SMILES

COc(ccc(-c1nc(cccc2)c2o1)c1)c1NC(NC(COc1ccccc1)=O)=S

InChI

InChI=1S/C23H19N3O4S/c1-28-19-12-11-15(22-24-17-9-5-6-10-20(17)30-22)13-18(19)25-23(31)26-21(27)14-29-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H2,25,26,27,31)

InChI Key

KDAFJQPKUOVIAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03680754

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.667

Distribution Coefficient, logD

4.667

Water Solubility, LogSw

-4.44

Polar Surface Area

64.268

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

-0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

4126-2608 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4126-2608 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4126-2608?
Check Price and Availability of 4126-2608, 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 4126-2608 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4126-2608
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4126-2608
  • 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 4126-2608 available by request