8013-2929 Screening compound: methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-[1-(benzylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate

8013-2929 Screening compound: methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-[1-(benzylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
8013-2929 Screening compound: methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-[1-(benzylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2929
methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-[1-(benzylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate

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

8013-2929

Molecular Formula

C22H20N4O3S (C22 H20 N4 O3 S)

Compound Name

methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-[1-(benzylamino)ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate

IUPAC name

methyl 2-[(4Z)-1-(13-benzothiazol-2-yl)-4-[1-(benzylamino)ethylidene]-5-oxo-45-dihydro-1H-pyrazol-3-yl]acetate

SMILES

C/C(/NCc1ccccc1)=C(\C(CC(OC)=O)=NN1c2nc(cccc3)c3s2)/C1=O

InChI

InChI=1S/C22H20N4O3S/c1-14(23-13-15-8-4-3-5-9-15)20-17(12-19(27)29-2)25-26(21(20)28)22-24-16-10-6-7-11-18(16)30-22/h3-11,23H,12-13H2,1-2H3

InChI Key

VPKPDPFTETWPRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764259

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.416

Distribution Coefficient, logD

3.414

Water Solubility, LogSw

-3.72

Polar Surface Area

67.975

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-2.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 8013-2929 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2929?
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What is the minimum amount of 8013-2929 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2929
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2929
  • 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 8013-2929 available by request