8007-6513 Screening compound: (5E)-2-(azepan-1-yl)-5-[(2-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one

8007-6513 Screening compound: (5E)-2-(azepan-1-yl)-5-[(2-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one
8007-6513 Screening compound: (5E)-2-(azepan-1-yl)-5-[(2-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-6513
(5E)-2-(azepan-1-yl)-5-[(2-hydroxyphenyl)methylidene]-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

8007-6513

Molecular Formula

C16H18N2O2S (C16 H18 N2 O2 S)

Compound Name

(5E)-2-(azepan-1-yl)-5-[(2-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one

IUPAC name

(5E)-2-(azepan-1-yl)-5-[(2-hydroxyphenyl)methylidene]-45-dihydro-13-thiazol-4-one

SMILES

Oc1c(/C=C2/SC(N3CCCCCC3)=NC2=O)cccc1

InChI

InChI=1S/C16H18N2O2S/c19-13-8-4-3-7-12(13)11-14-15(20)17-16(21-14)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10H2

InChI Key

DHDPQLHDIHKBLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01239684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.525

Distribution Coefficient, logD

3.460

Water Solubility, LogSw

-3.29

Polar Surface Area

42.474

Acid Dissociation Constant (pKa)

8.19

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

8007-6513 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 8007-6513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-6513?
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What is the minimum amount of 8007-6513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-6513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-6513
  • 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 8007-6513 available by request