5111-0399 Screening compound: 3-[(7Z)-3-(2H-1,3-benzodioxol-5-yl)-6-oxo-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]-5-methyl-2,3-dihydro-1H-indol-2-one

5111-0399 Screening compound: 3-[(7Z)-3-(2H-1,3-benzodioxol-5-yl)-6-oxo-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]-5-methyl-2,3-dihydro-1H-indol-2-one
5111-0399 Screening compound: 3-[(7Z)-3-(2H-1,3-benzodioxol-5-yl)-6-oxo-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]-5-methyl-2,3-dihydro-1H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5111-0399
3-[(7Z)-3-(2H-1,3-benzodioxol-5-yl)-6-oxo-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]-5-methyl-2,3-dihydro-1H-indol-2-one

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

5111-0399

Molecular Formula

C21H16N4O4S (C21 H16 N4 O4 S)

Compound Name

3-[(7Z)-3-(2H-1,3-benzodioxol-5-yl)-6-oxo-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]-5-methyl-2,3-dihydro-1H-indol-2-one

IUPAC name

3-[(7Z)-3-(2H-13-benzodioxol-5-yl)-6-oxo-2H3H4H6H7H-[13]thiazolo[32-a][135]triazin-7-ylidene]-5-methyl-23-dihydro-1H-indol-2-one

SMILES

Cc(cc1)cc(/C2=C(\C(N3C4)=O)/SC3=NCN4c(cc3)cc4c3OCO4)c1NC2=O

InChI

InChI=1S/C21H16N4O4S/c1-11-2-4-14-13(6-11)17(19(26)23-14)18-20(27)25-9-24(8-22-21(25)30-18)12-3-5-15-16(7-12)29-10-28-15/h2-7H,8-10H2,1H3,(H,23,26)

InChI Key

LAJNKUCTRBMBMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04006228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.961

Distribution Coefficient, logD

3.960

Water Solubility, LogSw

-3.98

Polar Surface Area

71.865

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with 5111-0399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5111-0399?
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What is the minimum amount of 5111-0399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5111-0399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5111-0399
  • 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 5111-0399 available by request