8005-5009 Screening compound: 1-[(4-{[(4-acetylanilino)carbothioyl]oxy}benzoyl)amino]-3-bromobenzene

8005-5009 Screening compound: 1-[(4-{[(4-acetylanilino)carbothioyl]oxy}benzoyl)amino]-3-bromobenzene
8005-5009 Screening compound: 1-[(4-{[(4-acetylanilino)carbothioyl]oxy}benzoyl)amino]-3-bromobenzene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-5009
1-[(4-{[(4-acetylanilino)carbothioyl]oxy}benzoyl)amino]-3-bromobenzene

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

8005-5009

Molecular Formula

C22H17BrN2O3S (C22 H17 BrN2 O3 S)

Compound Name

1-[(4-{[(4-acetylanilino)carbothioyl]oxy}benzoyl)amino]-3-bromobenzene

IUPAC name

4-{[(4-acetylphenyl)carbamothioyl]oxy}-N-(3-bromophenyl)benzamide

SMILES

CC(c(cc1)ccc1NC(Oc(cc1)ccc1C(Nc1cccc(Br)c1)=O)=S)=O

InChI

InChI=1S/C22H17BrN2O3S/c1-14(26)15-5-9-18(10-6-15)25-22(29)28-20-11-7-16(8-12-20)21(27)24-19-4-2-3-17(23)13-19/h2-13H,1H3,(H,24,27)(H,25,29)

InChI Key

NHQVLCCYEVKBBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00820139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.153

Distribution Coefficient, logD

5.142

Water Solubility, LogSw

-5.12

Polar Surface Area

54.196

Acid Dissociation Constant (pKa)

8.95

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.55

References: we are preparing a list of scientific research reports with 8005-5009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-5009?
Check Price and Availability of 8005-5009, 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 8005-5009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-5009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-5009
  • 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 8005-5009 available by request