K091-0583 Screening compound: (4E)-4-{[(2-chloro-5-nitrophenyl)amino]methylidene}-2-(naphthalen-1-yl)-4,5-dihydro-1,3-oxazol-5-one

K091-0583 Screening compound: (4E)-4-{[(2-chloro-5-nitrophenyl)amino]methylidene}-2-(naphthalen-1-yl)-4,5-dihydro-1,3-oxazol-5-one
K091-0583 Screening compound: (4E)-4-{[(2-chloro-5-nitrophenyl)amino]methylidene}-2-(naphthalen-1-yl)-4,5-dihydro-1,3-oxazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K091-0583
(4E)-4-{[(2-chloro-5-nitrophenyl)amino]methylidene}-2-(naphthalen-1-yl)-4,5-dihydro-1,3-oxazol-5-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

K091-0583

Molecular Formula

C20H12ClN3O4 (C20 H12 ClN3 O4)

Compound Name

(4E)-4-{[(2-chloro-5-nitrophenyl)amino]methylidene}-2-(naphthalen-1-yl)-4,5-dihydro-1,3-oxazol-5-one

IUPAC name

(4E)-4-{[(2-chloro-5-nitrophenyl)amino]methylidene}-2-(naphthalen-1-yl)-45-dihydro-13-oxazol-5-one

SMILES

[O-][N+](c(cc1)cc(N/C=C2/N=C(c3cccc4ccccc34)OC2=O)c1Cl)=O

InChI

InChI=1S/C20H12ClN3O4/c21-16-9-8-13(24(26)27)10-17(16)22-11-18-20(25)28-19(23-18)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,22H

InChI Key

SGQAUQFYURHHOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01531860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.272

Distribution Coefficient, logD

3.869

Water Solubility, LogSw

-4.62

Polar Surface Area

74.389

Acid Dissociation Constant (pKa)

7.22

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

K091-0583 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K091-0583 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K091-0583?
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What is the minimum amount of K091-0583 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K091-0583
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K091-0583
  • 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 K091-0583 available by request