C797-1091 Screening compound: N~3~-(4-ethylbenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C797-1091 Screening compound: N~3~-(4-ethylbenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
C797-1091 Screening compound: N~3~-(4-ethylbenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-1091
N~3~-(4-ethylbenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

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

C797-1091

Molecular Formula

C21H19N3O3S (C21 H19 N3 O3 S)

Compound Name

N~3~-(4-ethylbenzyl)-8-methoxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

IUPAC name

N-[(4-ethylphenyl)methyl]-5-methoxy-13-oxo-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-246911-pentaene-12-carboxamide

SMILES

CCc1ccc(CNC(C2=CN=C3Sc(cc(cc4)OC)c4N3C2=O)=O)cc1

InChI

InChI=1S/C21H19N3O3S/c1-3-13-4-6-14(7-5-13)11-22-19(25)16-12-23-21-24(20(16)26)17-9-8-15(27-2)10-18(17)28-21/h4-10,12H,3,11H2,1-2H3,(H,22,25)

InChI Key

NOQHXGHSZHYLAQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798549

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.162

Distribution Coefficient, logD

3.130

Water Solubility, LogSw

-3.48

Polar Surface Area

56.978

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

-2.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C797-1091 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C797-1091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-1091?
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What is the minimum amount of C797-1091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-1091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-1091
  • 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 C797-1091 available by request