4058-0079 Screening compound: (5Z)-1-(4-methoxyphenyl)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

4058-0079 Screening compound: (5Z)-1-(4-methoxyphenyl)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
4058-0079 Screening compound: (5Z)-1-(4-methoxyphenyl)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0079
(5Z)-1-(4-methoxyphenyl)-5-{[4-(propan-2-yl)phenyl]methylidene}-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

4058-0079

Molecular Formula

C21H20N2O3S (C21 H20 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)c1ccc(/C=C(/C(NC(N2c(cc3)ccc3OC)=S)=O)\C2=O)cc1

InChI

InChI=1S/C21H20N2O3S/c1-13(2)15-6-4-14(5-7-15)12-18-19(24)22-21(27)23(20(18)25)16-8-10-17(26-3)11-9-16/h4-13H,1-3H3,(H,22,24,27)

InChI Key

HXJAIQJWBKQZLU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02623712

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.138

Distribution Coefficient, logD

3.763

Water Solubility, LogSw

-4.25

Polar Surface Area

47.772

Acid Dissociation Constant (pKa)

7.26

Base Dissociation Constant (pKb)

-7.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with 4058-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0079?
Check Price and Availability of 4058-0079, 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 4058-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0079
  • 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 4058-0079 available by request