A0062643 Screening compound: 4-amino-N-(4-bromophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxamide

A0062643 Screening compound: 4-amino-N-(4-bromophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxamide
A0062643 Screening compound: 4-amino-N-(4-bromophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062643
4-amino-N-(4-bromophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxamide

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

A0062643

Molecular Formula

C17H11BrF3N3OS2 (C17 H11 BrF3 N3 OS2)

Compound Name

4-amino-N-(4-bromophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxamide

IUPAC name

4-amino-N-(4-bromophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-23-dihydro-13-thiazole-5-carboxamide

SMILES

NC(N1c2cc(C(F)(F)F)ccc2)=C(C(Nc(cc2)ccc2Br)=O)SC1=S

InChI

InChI=1S/C17H11BrF3N3OS2/c18-10-4-6-11(7-5-10)23-15(25)13-14(22)24(16(26)27-13)12-3-1-2-9(8-12)17(19,20)21/h1-8H,22H2,(H,23,25)

InChI Key

SIXCRQBZUTZEIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.871

Distribution Coefficient, logD

4.871

Water Solubility, LogSw

-4.91

Polar Surface Area

46.206

Acid Dissociation Constant (pKa)

12.35

Base Dissociation Constant (pKb)

0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

A0062643 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with A0062643 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062643?
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What is the minimum amount of A0062643 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062643
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062643
  • 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 A0062643 available by request