8014-9240 Screening compound: 4-[(1,3-benzothiazol-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

8014-9240 Screening compound: 4-[(1,3-benzothiazol-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
8014-9240 Screening compound: 4-[(1,3-benzothiazol-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9240
4-[(1,3-benzothiazol-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

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

8014-9240

Molecular Formula

C14H9F3N4OS (C14 H9 F3 N4 OS)

Compound Name

4-[(1,3-benzothiazol-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

IUPAC name

4-[(13-benzothiazol-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-45-dihydro-1H-pyrrole-3-carbonitrile

SMILES

CC(NC(C1(C(F)(F)F)Nc2nc(cccc3)c3s2)=O)=C1C#N

InChI

InChI=1S/C14H9F3N4OS/c1-7-8(6-18)13(11(22)19-7,14(15,16)17)21-12-20-9-4-2-3-5-10(9)23-12/h2-5H,1H3,(H,19,22)(H,20,21)/t13-/m0/s1

InChI Key

CDTRPYLMBNUZOW-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD03820976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.371

Distribution Coefficient, logD

2.848

Water Solubility, LogSw

-3.69

Polar Surface Area

62.538

Acid Dissociation Constant (pKa)

7.03

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

8014-9240 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8014-9240 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9240?
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What is the minimum amount of 8014-9240 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9240
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9240
  • 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 8014-9240 available by request