3269-0173 Screening compound: 3-(5-{[(5E)-1-(4-METHYLPHENYL)-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-YLIDENE]METHYL}FURAN-2-YL)BENZOIC ACID

3269-0173 Screening compound: 3-(5-{[(5E)-1-(4-METHYLPHENYL)-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-YLIDENE]METHYL}FURAN-2-YL)BENZOIC ACID
3269-0173 Screening compound: 3-(5-{[(5E)-1-(4-METHYLPHENYL)-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-YLIDENE]METHYL}FURAN-2-YL)BENZOIC ACID alternative view

Chemical Structure Depiction of ChemDiv screening compound 3269-0173
3-(5-{[(5E)-1-(4-METHYLPHENYL)-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-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

3269-0173

Molecular Formula

C23H16N2O5S (C23 H16 N2 O5 S)

Compound Name

3-(5-{[(5E)-1-(4-METHYLPHENYL)-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-YLIDENE]METHYL}FURAN-2-YL)BENZOIC ACID

IUPAC name

n/a

SMILES

Cc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)=O)C1=S

InChI

InChI=1S/C23H16N2O5S/c1-13-5-7-16(8-6-13)25-21(27)18(20(26)24-23(25)31)12-17-9-10-19(30-17)14-3-2-4-15(11-14)22(28)29/h2-12H,1H3,(H,28,29)(H,24,26,31)

InChI Key

BENSUKRITBUIIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01829581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.219

Distribution Coefficient, logD

0.706

Water Solubility, LogSw

-4.35

Polar Surface Area

76.206

Acid Dissociation Constant (pKa)

3.89

Base Dissociation Constant (pKb)

-8.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.30

3269-0173 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 3269-0173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3269-0173?
Check Price and Availability of 3269-0173, 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 3269-0173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3269-0173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3269-0173
  • 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 3269-0173 available by request