C679-2022 Screening compound: (6E)-5-imino-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C679-2022 Screening compound: (6E)-5-imino-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
C679-2022 Screening compound: (6E)-5-imino-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-2022
(6E)-5-imino-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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

C679-2022

Molecular Formula

C21H17N5O4S (C21 H17 N5 O4 S)

Compound Name

(6E)-5-imino-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methylidene]-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-5-imino-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methylidene]-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

N=C(/C1=C\C2=COc(cccc3)c3C2=O)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O

InChI

InChI=1S/C21H17N5O4S/c22-19-14(9-12-11-30-15-6-2-1-5-13(15)18(12)28)20(29)23-21-26(19)24-16(31-21)10-17(27)25-7-3-4-8-25/h1-2,5-6,9,11,22H,3-4,7-8,10H2

InChI Key

SBLNKRMIYCRALU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781302

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.347

Distribution Coefficient, logD

1.338

Water Solubility, LogSw

-2.41

Polar Surface Area

92.303

Acid Dissociation Constant (pKa)

13.66

Base Dissociation Constant (pKb)

5.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C679-2022 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 C679-2022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-2022?
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What is the minimum amount of C679-2022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-2022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-2022
  • 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 C679-2022 available by request