3797-0051 Screening compound: (6Z)-6-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3797-0051 Screening compound: (6Z)-6-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3797-0051 Screening compound: (6Z)-6-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3797-0051
(6Z)-6-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-2-propyl-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

3797-0051

Molecular Formula

C17H18N4O3S (C17 H18 N4 O3 S)

Compound Name

(6Z)-6-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-6-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-2-propyl-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCCC(SC1=NC(/C2=C\c(cc3)cc(OCC)c3O)=O)=NN1C2=N

InChI

InChI=1S/C17H18N4O3S/c1-3-5-14-20-21-15(18)11(16(23)19-17(21)25-14)8-10-6-7-12(22)13(9-10)24-4-2/h6-9,18,22H,3-5H2,1-2H3

InChI Key

DBGBEBQMGHWNOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02117948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.553

Distribution Coefficient, logD

1.078

Water Solubility, LogSw

-2.66

Polar Surface Area

78.681

Acid Dissociation Constant (pKa)

9.63

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

3797-0051 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3797-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3797-0051?
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What is the minimum amount of 3797-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3797-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3797-0051
  • 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 3797-0051 available by request