4011-0213 Screening compound: 3-(5-{[(6Z)-5-imino-7-oxo-2-(phenoxymethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoic acid

4011-0213 Screening compound: 3-(5-{[(6Z)-5-imino-7-oxo-2-(phenoxymethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl}furan-2-yl)benzoic acid
4011-0213 Screening compound: 3-(5-{[(6Z)-5-imino-7-oxo-2-(phenoxymethyl)-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 4011-0213
3-(5-{[(6Z)-5-imino-7-oxo-2-(phenoxymethyl)-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

4011-0213

Molecular Formula

C24H16N4O5S (C24 H16 N4 O5 S)

Compound Name

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

IUPAC name

3-(5-{[(6Z)-5-imino-7-oxo-2-(phenoxymethyl)-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(COc3ccccc3)SC2=NC1=O

InChI

InChI=1S/C24H16N4O5S/c25-21-18(12-17-9-10-19(33-17)14-5-4-6-15(11-14)23(30)31)22(29)26-24-28(21)27-20(34-24)13-32-16-7-2-1-3-8-16/h1-12,25H,13H2,(H,30,31)

InChI Key

YNLRWGPVOYWQTH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02921049

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.098

Distribution Coefficient, logD

4.098

Water Solubility, LogSw

-4.37

Polar Surface Area

98.128

Acid Dissociation Constant (pKa)

3.89

Base Dissociation Constant (pKb)

8.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.20

4011-0213 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 4011-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4011-0213?
Check Price and Availability of 4011-0213, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4011-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4011-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4011-0213
  • 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 4011-0213 available by request