C679-5885 Screening compound: 2-chloro-N~1~-{2-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}benzamide

C679-5885 Screening compound: 2-chloro-N~1~-{2-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}benzamide
C679-5885 Screening compound: 2-chloro-N~1~-{2-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-5885
2-chloro-N~1~-{2-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}benzamide

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

C679-5885

Molecular Formula

C24H20ClN3O3S (C24 H20 ClN3 O3 S)

Compound Name

2-chloro-N~1~-{2-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}benzamide

IUPAC name

2-chloro-N-[2-({13-oxo-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-11-yl}methoxy)phenyl]benzamide

SMILES

O=C(c(cccc1)c1Cl)Nc(cccc1)c1OCC(N=C1SC(CCCC2)=C2N11)=CC1=O

InChI

InChI=1S/C24H20ClN3O3S/c25-17-8-2-1-7-16(17)23(30)27-18-9-3-5-11-20(18)31-14-15-13-22(29)28-19-10-4-6-12-21(19)32-24(28)26-15/h1-3,5,7-9,11,13H,4,6,10,12,14H2,(H,27,30)

InChI Key

SKAJWUAJICTEPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965458

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.96

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

4.265

Distribution Coefficient, logD

4.249

Water Solubility, LogSw

-4.54

Polar Surface Area

56.082

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

-1.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

C679-5885 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C679-5885 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-5885?
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What is the minimum amount of C679-5885 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-5885
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-5885
  • 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 C679-5885 available by request