3797-1166 Screening compound: (6Z)-6-[(3-bromo-5-methoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3797-1166 Screening compound: (6Z)-6-[(3-bromo-5-methoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3797-1166 Screening compound: (6Z)-6-[(3-bromo-5-methoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)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 3797-1166
(6Z)-6-[(3-bromo-5-methoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)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

3797-1166

Molecular Formula

C27H27BrN4O4S (C27 H27 BrN4 O4 S)

Compound Name

(6Z)-6-[(3-bromo-5-methoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-propyl-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-6-[(3-bromo-5-methoxy-4-{2-[2-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-propyl-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCCC(SC1=NC(/C2=C\c(cc3OC)cc(Br)c3OCCOc3c(CC=C)cccc3)=O)=NN1C2=N

InChI

InChI=1S/C27H27BrN4O4S/c1-4-8-18-10-6-7-11-21(18)35-12-13-36-24-20(28)15-17(16-22(24)34-3)14-19-25(29)32-27(30-26(19)33)37-23(31-32)9-5-2/h4,6-7,10-11,14-16,29H,1,5,8-9,12-13H2,2-3H3

InChI Key

NYHRVBXMQVAVNW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02119063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

583.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.729

Distribution Coefficient, logD

4.254

Water Solubility, LogSw

-5.44

Polar Surface Area

77.377

Acid Dissociation Constant (pKa)

23.95

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

References: we are preparing a list of scientific research reports with 3797-1166 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3797-1166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3797-1166
  • 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 3797-1166 available by request