4514-1180 Screening compound: methyl 4-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

4514-1180 Screening compound: methyl 4-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate
4514-1180 Screening compound: methyl 4-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-1180
methyl 4-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

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

4514-1180

Molecular Formula

C22H23N3O5S (C22 H23 N3 O5 S)

Compound Name

methyl 4-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

IUPAC name

methyl 4-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

SMILES

CN(C(C(CC(Nc(cc1)ccc1C(OC)=O)=O)N1Cc(cc2)ccc2OC)=O)C1=S

InChI

InChI=1S/C22H23N3O5S/c1-24-20(27)18(25(22(24)31)13-14-4-10-17(29-2)11-5-14)12-19(26)23-16-8-6-15(7-9-16)21(28)30-3/h4-11,18H,12-13H2,1-3H3,(H,23,26)/t18-/m1/s1

InChI Key

WBCKAUTWMFJUNH-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02142550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.257

Distribution Coefficient, logD

2.257

Water Solubility, LogSw

-2.85

Polar Surface Area

70.763

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

-1.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

4514-1180 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4514-1180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-1180?
Check Price and Availability of 4514-1180, 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 4514-1180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-1180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-1180
  • 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 4514-1180 available by request