K699-0080 Screening compound: 3-{[(1,3-thiazol-2-yl)amino]methylidene}-1,5-dioxaspiro[5.5]undecane-2,4-dione

K699-0080 Screening compound: 3-{[(1,3-thiazol-2-yl)amino]methylidene}-1,5-dioxaspiro[5.5]undecane-2,4-dione
K699-0080 Screening compound: 3-{[(1,3-thiazol-2-yl)amino]methylidene}-1,5-dioxaspiro[5.5]undecane-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K699-0080
3-{[(1,3-thiazol-2-yl)amino]methylidene}-1,5-dioxaspiro[5.5]undecane-2,4-dione

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

K699-0080

Molecular Formula

C13H14N2O4S (C13 H14 N2 O4 S)

Compound Name

3-{[(1,3-thiazol-2-yl)amino]methylidene}-1,5-dioxaspiro[5.5]undecane-2,4-dione

IUPAC name

3-{[(13-thiazol-2-yl)amino]methylidene}-15-dioxaspiro[5.5]undecane-24-dione

SMILES

O=C(C1=CNc2nccs2)OC2(CCCCC2)OC1=O

InChI

InChI=1S/C13H14N2O4S/c16-10-9(8-15-12-14-6-7-20-12)11(17)19-13(18-10)4-2-1-3-5-13/h6-8H,1-5H2,(H,14,15)

InChI Key

OZYPBVQLGOTTQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02737867

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

294.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.781

Distribution Coefficient, logD

0.384

Water Solubility, LogSw

-2.29

Polar Surface Area

62.409

Acid Dissociation Constant (pKa)

6.02

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

K699-0080 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with K699-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K699-0080?
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What is the minimum amount of K699-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K699-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K699-0080
  • 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 K699-0080 available by request