4272-0167 Screening compound: (6Z)-2-butyl-6-({3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4272-0167 Screening compound: (6Z)-2-butyl-6-({3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4272-0167 Screening compound: (6Z)-2-butyl-6-({3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4272-0167
(6Z)-2-butyl-6-({3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-5-imino-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

4272-0167

Molecular Formula

C24H22ClFN4O3S (C24 H22 ClFN4 O3 S)

Compound Name

(6Z)-2-butyl-6-({3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-2-butyl-6-({3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl}methylidene)-5-imino-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCCCC(SC1=NC(/C2=C\c(cc3OC)cc(Cl)c3OCc(cc3)ccc3F)=O)=NN1C2=N

InChI

InChI=1S/C24H22ClFN4O3S/c1-3-4-5-20-29-30-22(27)17(23(31)28-24(30)34-20)10-15-11-18(25)21(19(12-15)32-2)33-13-14-6-8-16(26)9-7-14/h6-12,27H,3-5,13H2,1-2H3

InChI Key

VPCDFFVSKHVCDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08051695

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.98

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.518

Distribution Coefficient, logD

4.044

Water Solubility, LogSw

-5.95

Polar Surface Area

69.954

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4272-0167 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 4272-0167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4272-0167?
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What is the minimum amount of 4272-0167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4272-0167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4272-0167
  • 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 4272-0167 available by request