4011-0148 Screening compound: 3-(5-{[(6Z)-2-cyclohexyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoic acid

4011-0148 Screening compound: 3-(5-{[(6Z)-2-cyclohexyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoic acid
4011-0148 Screening compound: 3-(5-{[(6Z)-2-cyclohexyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4011-0148
3-(5-{[(6Z)-2-cyclohexyl-5-imino-7-oxo-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)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

4011-0148

Molecular Formula

C23H20N4O4S (C23 H20 N4 O4 S)

Compound Name

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

IUPAC name

3-(5-{[(6Z)-2-cyclohexyl-5-imino-7-oxo-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoic acid

SMILES

N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(C3CCCCC3)SC2=NC1=O

InChI

InChI=1S/C23H20N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-13,24H,1-3,5-6H2,(H,29,30)

InChI Key

GPCYKHCHVIFLKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02920641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.740

Distribution Coefficient, logD

4.740

Water Solubility, LogSw

-4.40

Polar Surface Area

90.917

Acid Dissociation Constant (pKa)

3.89

Base Dissociation Constant (pKb)

9.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

References: we are preparing a list of scientific research reports with 4011-0148 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4011-0148?
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What is the minimum amount of 4011-0148 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4011-0148
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4011-0148
  • 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 4011-0148 available by request