3410-1176 Screening compound: 2-(1,3-benzothiazol-2-yl)-4-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-3-one

3410-1176 Screening compound: 2-(1,3-benzothiazol-2-yl)-4-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-3-one
3410-1176 Screening compound: 2-(1,3-benzothiazol-2-yl)-4-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3410-1176
2-(1,3-benzothiazol-2-yl)-4-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-5-(trifluoromethyl)-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

3410-1176

Molecular Formula

C17H17F3N6OS (C17 H17 F3 N6 OS)

Compound Name

2-(1,3-benzothiazol-2-yl)-4-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

2-(13-benzothiazol-2-yl)-4-[(E)-[(4-methylpiperazin-1-yl)imino]methyl]-5-(trifluoromethyl)-23-dihydro-1H-pyrazol-3-one

SMILES

CN(CC1)CCN1/N=C/C(C1=O)=C(C(F)(F)F)NN1c1nc(cccc2)c2s1

InChI

InChI=1S/C17H17F3N6OS/c1-24-6-8-25(9-7-24)21-10-11-14(17(18,19)20)23-26(15(11)27)16-22-12-4-2-3-5-13(12)28-16/h2-5,10,23H,6-9H2,1H3

InChI Key

ZDIDOUSOYMVBIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01942730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.645

Distribution Coefficient, logD

2.645

Water Solubility, LogSw

-2.91

Polar Surface Area

55.470

Acid Dissociation Constant (pKa)

3.23

Base Dissociation Constant (pKb)

8.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

3410-1176 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3410-1176 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3410-1176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3410-1176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3410-1176
  • 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 3410-1176 available by request