Y042-3045 Screening compound: 4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid

Y042-3045 Screening compound: 4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid
Y042-3045 Screening compound: 4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-3045
4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid

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

Y042-3045

Molecular Formula

C13H15NO3S (C13 H15 NO3 S)

Compound Name

4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid

IUPAC name

(2S)-4-methyl-2-(3-oxo-23-dihydro-12-benzothiazol-2-yl)pentanoic acid

SMILES

CC(C)CC(C(O)=O)N1Sc(cccc2)c2C1=O

InChI

InChI=1S/C13H15NO3S/c1-8(2)7-10(13(16)17)14-12(15)9-5-3-4-6-11(9)18-14/h3-6,8,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1

InChI Key

WTOCONRTVKSQIG-JTQLQIEISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

265.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.324

Distribution Coefficient, logD

-1.744

Water Solubility, LogSw

-2.73

Polar Surface Area

44.792

Acid Dissociation Constant (pKa)

3.33

Base Dissociation Constant (pKb)

-4.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

Y042-3045 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CORONAVIRUS Library (20774 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y042-3045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-3045?
Check Price and Availability of Y042-3045, 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 Y042-3045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-3045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-3045
  • 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 Y042-3045 available by request