8012-0657 Screening compound: 2-(1,3-benzothiazol-2-yl)-4-[(1Z)-1-[(2-hydroxyethyl)imino]ethyl]-5-phenyl-2,3-dihydro-1H-pyrazol-3-one

8012-0657 Screening compound: 2-(1,3-benzothiazol-2-yl)-4-[(1Z)-1-[(2-hydroxyethyl)imino]ethyl]-5-phenyl-2,3-dihydro-1H-pyrazol-3-one
8012-0657 Screening compound: 2-(1,3-benzothiazol-2-yl)-4-[(1Z)-1-[(2-hydroxyethyl)imino]ethyl]-5-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0657
2-(1,3-benzothiazol-2-yl)-4-[(1Z)-1-[(2-hydroxyethyl)imino]ethyl]-5-phenyl-2,3-dihydro-1H-pyrazol-3-one

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

8012-0657

Molecular Formula

C20H18N4O2S (C20 H18 N4 O2 S)

Compound Name

2-(1,3-benzothiazol-2-yl)-4-[(1Z)-1-[(2-hydroxyethyl)imino]ethyl]-5-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

2-(13-benzothiazol-2-yl)-4-[(1Z)-1-[(2-hydroxyethyl)imino]ethyl]-5-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

C/C(/C(C1=O)=C(c2ccccc2)NN1c1nc(cccc2)c2s1)=N/CCO

InChI

InChI=1S/C20H18N4O2S/c1-13(21-11-12-25)17-18(14-7-3-2-4-8-14)23-24(19(17)26)20-22-15-9-5-6-10-16(15)27-20/h2-10,23,25H,11-12H2,1H3

InChI Key

YTFXOQZTBUFMHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01949767

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.413

Distribution Coefficient, logD

-0.193

Water Solubility, LogSw

-3.54

Polar Surface Area

63.398

Acid Dissociation Constant (pKa)

7.83

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8012-0657 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8012-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0657?
Check Price and Availability of 8012-0657, 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 8012-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0657
  • 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 8012-0657 available by request