3105-0127 Screening compound: 2-{[4-cyano-3-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(3-methylphenyl)acetamide

3105-0127 Screening compound: 2-{[4-cyano-3-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(3-methylphenyl)acetamide
3105-0127 Screening compound: 2-{[4-cyano-3-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3105-0127
2-{[4-cyano-3-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(3-methylphenyl)acetamide

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

3105-0127

Molecular Formula

C22H20N4O2S3 (C22 H20 N4 O2 S3)

Compound Name

2-{[4-cyano-3-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-1,2-thiazol-5-yl]sulfanyl}-N-(3-methylphenyl)acetamide

IUPAC name

2-{[4-cyano-3-({[(3-methylphenyl)carbamoyl]methyl}sulfanyl)-12-thiazol-5-yl]sulfanyl}-N-(3-methylphenyl)acetamide

SMILES

Cc1cccc(NC(CSc2nsc(SCC(Nc3cc(C)ccc3)=O)c2C#N)=O)c1

InChI

InChI=1S/C22H20N4O2S3/c1-14-5-3-7-16(9-14)24-19(27)12-29-21-18(11-23)22(31-26-21)30-13-20(28)25-17-8-4-6-15(2)10-17/h3-10H,12-13H2,1-2H3,(H,24,27)(H,25,28)

InChI Key

ATCSREXWLVRFDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01799355

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.102

Distribution Coefficient, logD

5.102

Water Solubility, LogSw

-4.96

Polar Surface Area

73.673

Acid Dissociation Constant (pKa)

12.90

Base Dissociation Constant (pKb)

1.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

3105-0127 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antifungal Library (16415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3105-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3105-0127?
Check Price and Availability of 3105-0127, 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 3105-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3105-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3105-0127
  • 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 3105-0127 available by request