4490-0948 Screening compound: (5E)-1-(4-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione

4490-0948 Screening compound: (5E)-1-(4-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione
4490-0948 Screening compound: (5E)-1-(4-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4490-0948
(5E)-1-(4-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione

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

4490-0948

Molecular Formula

C18H13ClN2O3S (C18 H13 ClN2 O3 S)

Compound Name

(5E)-1-(4-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-1-(4-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methylidene}-13-diazinane-246-trione

SMILES

CSc1ccc(/C=C(\C(NC(N2c(cc3)ccc3Cl)=O)=O)/C2=O)cc1

InChI

InChI=1S/C18H13ClN2O3S/c1-25-14-8-2-11(3-9-14)10-15-16(22)20-18(24)21(17(15)23)13-6-4-12(19)5-7-13/h2-10H,1H3,(H,20,22,24)

InChI Key

KYXMCXXETANAIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01655936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.703

Distribution Coefficient, logD

3.400

Water Solubility, LogSw

-4.54

Polar Surface Area

53.391

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-6.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

References: we are preparing a list of scientific research reports with 4490-0948 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4490-0948?
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What is the minimum amount of 4490-0948 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4490-0948
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4490-0948
  • 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 4490-0948 available by request