8013-7676 Screening compound: 2-(5-chloro-2-methoxybenzoyl)-N~1~-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide

8013-7676 Screening compound: 2-(5-chloro-2-methoxybenzoyl)-N~1~-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide
8013-7676 Screening compound: 2-(5-chloro-2-methoxybenzoyl)-N~1~-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7676
2-(5-chloro-2-methoxybenzoyl)-N~1~-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide

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

8013-7676

Molecular Formula

C16H13ClF3N3O2S (C16 H13 ClF3 N3 O2 S)

Compound Name

2-(5-chloro-2-methoxybenzoyl)-N~1~-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide

IUPAC name

5-chloro-2-methoxy-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)benzamide

SMILES

COc(ccc(Cl)c1)c1C(NNC(Nc1cc(C(F)(F)F)ccc1)=S)=O

InChI

InChI=1S/C16H13ClF3N3O2S/c1-25-13-6-5-10(17)8-12(13)14(24)22-23-15(26)21-11-4-2-3-9(7-11)16(18,19)20/h2-8H,1H3,(H,22,24)(H2,21,23,26)

InChI Key

TVYKPZMZQUQMRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02984636

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.81

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.540

Distribution Coefficient, logD

2.848

Water Solubility, LogSw

-4.81

Polar Surface Area

54.796

Acid Dissociation Constant (pKa)

5.72

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8013-7676 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-7676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7676?
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What is the minimum amount of 8013-7676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7676
  • 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 8013-7676 available by request