5499-0683 Screening compound: (5Z)-5-[(4-bromophenyl)methylidene]-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4,5-dihydro-1,3-thiazol-4-one

5499-0683 Screening compound: (5Z)-5-[(4-bromophenyl)methylidene]-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4,5-dihydro-1,3-thiazol-4-one
5499-0683 Screening compound: (5Z)-5-[(4-bromophenyl)methylidene]-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4,5-dihydro-1,3-thiazol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5499-0683
(5Z)-5-[(4-bromophenyl)methylidene]-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4,5-dihydro-1,3-thiazol-4-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

5499-0683

Molecular Formula

C21H17BrN4O2S (C21 H17 BrN4 O2 S)

Compound Name

(5Z)-5-[(4-bromophenyl)methylidene]-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4,5-dihydro-1,3-thiazol-4-one

IUPAC name

(5Z)-5-[(4-bromophenyl)methylidene]-2-[(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)amino]-45-dihydro-13-thiazol-4-one

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(S/C1=C\c(cc2)ccc2Br)=NC1=O

InChI

InChI=1S/C21H17BrN4O2S/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)23-21-24-19(27)17(29-21)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,24,27)

InChI Key

PLXXXILDRZWHQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01182143

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.171

Distribution Coefficient, logD

2.297

Water Solubility, LogSw

-3.43

Polar Surface Area

52.006

Acid Dissociation Constant (pKa)

6.59

Base Dissociation Constant (pKb)

1.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

5499-0683 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5499-0683 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5499-0683?
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What is the minimum amount of 5499-0683 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5499-0683
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5499-0683
  • 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 5499-0683 available by request