4058-0128 Screening compound: (5Z)-5-{[4-(diethylamino)phenyl]methylidene}-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

4058-0128 Screening compound: (5Z)-5-{[4-(diethylamino)phenyl]methylidene}-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
4058-0128 Screening compound: (5Z)-5-{[4-(diethylamino)phenyl]methylidene}-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0128
(5Z)-5-{[4-(diethylamino)phenyl]methylidene}-1-(3-ethoxyphenyl)-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

4058-0128

Molecular Formula

C23H25N3O3S (C23 H25 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCN(CC)c1ccc(/C=C(/C(NC(N2c3cc(OCC)ccc3)=S)=O)\C2=O)cc1

InChI

InChI=1S/C23H25N3O3S/c1-4-25(5-2)17-12-10-16(11-13-17)14-20-21(27)24-23(30)26(22(20)28)18-8-7-9-19(15-18)29-6-3/h7-15H,4-6H2,1-3H3,(H,24,27,30)

InChI Key

YYJZSYORBOLLSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02623755

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.179

Distribution Coefficient, logD

3.952

Water Solubility, LogSw

-4.22

Polar Surface Area

50.088

Acid Dissociation Constant (pKa)

7.57

Base Dissociation Constant (pKb)

8.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

References: we are preparing a list of scientific research reports with 4058-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0128?
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What is the minimum amount of 4058-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0128
  • 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 4058-0128 available by request