5042-0445 Screening compound: 3-[6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)propanamide

5042-0445 Screening compound: 3-[6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)propanamide
5042-0445 Screening compound: 3-[6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5042-0445
3-[6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)propanamide

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

5042-0445

Molecular Formula

C18H12N4O5S (C18 H12 N4 O5 S)

Compound Name

3-[6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]-N~1~-(1,3-thiazol-2-yl)propanamide

IUPAC name

3-{10-nitro-24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}-N-(13-thiazol-2-yl)propanamide

SMILES

[O-][N+](c(c1cccc(C(N2CCC(Nc3nccs3)=O)=O)c11)ccc1C2=O)=O

InChI

InChI=1S/C18H12N4O5S/c23-14(20-18-19-7-9-28-18)6-8-21-16(24)11-3-1-2-10-13(22(26)27)5-4-12(15(10)11)17(21)25/h1-5,7,9H,6,8H2,(H,19,20,23)

InChI Key

YGURKWLVYCTAII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02189605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.528

Distribution Coefficient, logD

2.526

Water Solubility, LogSw

-3.24

Polar Surface Area

95.541

Acid Dissociation Constant (pKa)

9.71

Base Dissociation Constant (pKb)

1.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 5042-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5042-0445?
Check Price and Availability of 5042-0445, 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 5042-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5042-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5042-0445
  • 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 5042-0445 available by request