C146-5627 Screening compound: 4-{[(6Z)-5-imino-3-[(2-methylpropyl)sulfanyl]-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}benzoic acid

C146-5627 Screening compound: 4-{[(6Z)-5-imino-3-[(2-methylpropyl)sulfanyl]-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}benzoic acid
C146-5627 Screening compound: 4-{[(6Z)-5-imino-3-[(2-methylpropyl)sulfanyl]-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C146-5627
4-{[(6Z)-5-imino-3-[(2-methylpropyl)sulfanyl]-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}benzoic acid

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

C146-5627

Molecular Formula

C17H16N4O3S2 (C17 H16 N4 O3 S2)

Compound Name

4-{[(6Z)-5-imino-3-[(2-methylpropyl)sulfanyl]-7-oxo-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl}benzoic acid

IUPAC name

4-{[(6Z)-5-imino-3-[(2-methylpropyl)sulfanyl]-7-oxo-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-6-ylidene]methyl}benzoic acid

SMILES

CC(C)CSC(N1C(/C2=C/c(cc3)ccc3C(O)=O)=N)=NSC1=NC2=O

InChI

InChI=1S/C17H16N4O3S2/c1-9(2)8-25-17-20-26-16-19-14(22)12(13(18)21(16)17)7-10-3-5-11(6-4-10)15(23)24/h3-7,9,18H,8H2,1-2H3,(H,23,24)

InChI Key

BWRBKCRFGILICY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05026951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.259

Distribution Coefficient, logD

-0.348

Water Solubility, LogSw

-3.41

Polar Surface Area

80.876

Acid Dissociation Constant (pKa)

3.79

Base Dissociation Constant (pKb)

6.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

References: we are preparing a list of scientific research reports with C146-5627 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 C146-5627
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Delivery formats for C146-5627
  • 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 C146-5627 available by request