3172-0546 Screening compound: 3-(5-{[(4Z)-1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

3172-0546 Screening compound: 3-(5-{[(4Z)-1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid
3172-0546 Screening compound: 3-(5-{[(4Z)-1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0546
3-(5-{[(4Z)-1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-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

3172-0546

Molecular Formula

C19H18N2O4S (C19 H18 N2 O4 S)

Compound Name

3-(5-{[(4Z)-1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

IUPAC name

3-(5-{[(4Z)-13-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}furan-2-yl)benzoic acid

SMILES

CCN(/C(/C(N1CC)=O)=C\c2ccc(-c3cc(C(O)=O)ccc3)o2)C1=S

InChI

InChI=1S/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-8-9-16(25-14)12-6-5-7-13(10-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)

InChI Key

ZKYQMMPDUISYSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02060631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.972

Distribution Coefficient, logD

0.459

Water Solubility, LogSw

-3.99

Polar Surface Area

53.846

Acid Dissociation Constant (pKa)

3.89

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

References: we are preparing a list of scientific research reports with 3172-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0546?
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What is the minimum amount of 3172-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0546
  • 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 3172-0546 available by request