4058-0071 Screening compound: (5Z)-5-{[3-(benzyloxy)phenyl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

4058-0071 Screening compound: (5Z)-5-{[3-(benzyloxy)phenyl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
4058-0071 Screening compound: (5Z)-5-{[3-(benzyloxy)phenyl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0071
(5Z)-5-{[3-(benzyloxy)phenyl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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

4058-0071

Molecular Formula

C25H20N2O4S (C25 H20 N2 O4 S)

Compound Name

(5Z)-5-{[3-(benzyloxy)phenyl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5Z)-5-{[3-(benzyloxy)phenyl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

COc(cc1)ccc1N(C(/C(/C(N1)=O)=C\c2cc(OCc3ccccc3)ccc2)=O)C1=S

InChI

InChI=1S/C25H20N2O4S/c1-30-20-12-10-19(11-13-20)27-24(29)22(23(28)26-25(27)32)15-18-8-5-9-21(14-18)31-16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,28,32)

InChI Key

SRMFCIVXWYBWMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02623704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.188

Distribution Coefficient, logD

3.813

Water Solubility, LogSw

-4.59

Polar Surface Area

55.000

Acid Dissociation Constant (pKa)

7.26

Base Dissociation Constant (pKb)

-7.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

References: we are preparing a list of scientific research reports with 4058-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0071?
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What is the minimum amount of 4058-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0071
  • 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 4058-0071 available by request