8003-5569 Screening compound: 1-{[(4-chloroanilino)carbothioyl]oxy}-3-(3-toluidinocarbonyl)benzene

8003-5569 Screening compound: 1-{[(4-chloroanilino)carbothioyl]oxy}-3-(3-toluidinocarbonyl)benzene
8003-5569 Screening compound: 1-{[(4-chloroanilino)carbothioyl]oxy}-3-(3-toluidinocarbonyl)benzene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-5569
1-{[(4-chloroanilino)carbothioyl]oxy}-3-(3-toluidinocarbonyl)benzene

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

8003-5569

Molecular Formula

C21H17ClN2O2S (C21 H17 ClN2 O2 S)

Compound Name

1-{[(4-chloroanilino)carbothioyl]oxy}-3-(3-toluidinocarbonyl)benzene

IUPAC name

3-{[(4-chlorophenyl)carbamothioyl]oxy}-N-(3-methylphenyl)benzamide

SMILES

Cc1cccc(NC(c2cccc(OC(Nc(cc3)ccc3Cl)=S)c2)=O)c1

InChI

InChI=1S/C21H17ClN2O2S/c1-14-4-2-6-18(12-14)23-20(25)15-5-3-7-19(13-15)26-21(27)24-17-10-8-16(22)9-11-17/h2-13H,1H3,(H,23,25)(H,24,27)

InChI Key

XDQMQVQFCUMNKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00744318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.753

Distribution Coefficient, logD

5.744

Water Solubility, LogSw

-6.07

Polar Surface Area

40.369

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

0.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.76

References: we are preparing a list of scientific research reports with 8003-5569 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-5569?
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What is the minimum amount of 8003-5569 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-5569
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-5569
  • 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 8003-5569 available by request