4011-0181 Screening compound: methyl 4-(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)benzoate

4011-0181 Screening compound: methyl 4-(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)benzoate
4011-0181 Screening compound: methyl 4-(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)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4011-0181
methyl 4-(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)benzoate

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

4011-0181

Molecular Formula

C24H22N4O4S (C24 H22 N4 O4 S)

Compound Name

methyl 4-(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)benzoate

IUPAC name

methyl 4-(5-{[(6Z)-2-cyclohexyl-5-imino-7-oxo-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoate

SMILES

COC(c(cc1)ccc1-c1ccc(/C=C(/C(N2N=C(C3CCCCC3)SC2=N2)=N)\C2=O)o1)=O

InChI

InChI=1S/C24H22N4O4S/c1-31-23(30)16-9-7-14(8-10-16)19-12-11-17(32-19)13-18-20(25)28-24(26-21(18)29)33-22(27-28)15-5-3-2-4-6-15/h7-13,15,25H,2-6H2,1H3

InChI Key

MJPPAGVNAUGARM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02921080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.041

Distribution Coefficient, logD

3.001

Water Solubility, LogSw

-4.59

Polar Surface Area

83.683

Acid Dissociation Constant (pKa)

22.84

Base Dissociation Constant (pKb)

9.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

References: we are preparing a list of scientific research reports with 4011-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4011-0181?
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What is the minimum amount of 4011-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4011-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4011-0181
  • 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 4011-0181 available by request