4778-0010 Screening compound: methyl 2-[(E)-{1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl]ethylidene}amino]-4,5-dimethoxybenzoate

4778-0010 Screening compound: methyl 2-[(E)-{1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl]ethylidene}amino]-4,5-dimethoxybenzoate
4778-0010 Screening compound: methyl 2-[(E)-{1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl]ethylidene}amino]-4,5-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4778-0010
methyl 2-[(E)-{1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl]ethylidene}amino]-4,5-dimethoxybenzoate

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

4778-0010

Molecular Formula

C23H19F3N4O5S (C23 H19 F3 N4 O5 S)

Compound Name

methyl 2-[(E)-{1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl]ethylidene}amino]-4,5-dimethoxybenzoate

IUPAC name

methyl 2-[(E)-{1-[2-(13-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-23-dihydro-1H-pyrazol-4-yl]ethylidene}amino]-45-dimethoxybenzoate

SMILES

C/C(/C(C1=O)=C(C(F)(F)F)NN1c1nc(cccc2)c2s1)=N\c(cc(c(OC)c1)OC)c1C(OC)=O

InChI

InChI=1S/C23H19F3N4O5S/c1-11(27-14-10-16(34-3)15(33-2)9-12(14)21(32)35-4)18-19(23(24,25)26)29-30(20(18)31)22-28-13-7-5-6-8-17(13)36-22/h5-10,29H,1-4H3

InChI Key

PXFYQTPTWVHADV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03033833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.269

Distribution Coefficient, logD

-1.730

Water Solubility, LogSw

-4.41

Polar Surface Area

82.120

Acid Dissociation Constant (pKa)

5.07

Base Dissociation Constant (pKb)

-8.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

4778-0010 in Drug Discovery

Included in Screening Libraries

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 4778-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4778-0010?
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What is the minimum amount of 4778-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4778-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4778-0010
  • 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 4778-0010 available by request