C679-3472 Screening compound: 2-{[(4-chlorophenyl)sulfanyl]methyl}-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

C679-3472 Screening compound: 2-{[(4-chlorophenyl)sulfanyl]methyl}-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
C679-3472 Screening compound: 2-{[(4-chlorophenyl)sulfanyl]methyl}-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-3472
2-{[(4-chlorophenyl)sulfanyl]methyl}-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-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

C679-3472

Molecular Formula

C17H15ClN2OS2 (C17 H15 ClN2 OS2)

Compound Name

2-{[(4-chlorophenyl)sulfanyl]methyl}-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

IUPAC name

11-{[(4-chlorophenyl)sulfanyl]methyl}-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-13-one

SMILES

O=C1N(C(CCCC2)=C2S2)C2=NC(CSc(cc2)ccc2Cl)=C1

InChI

InChI=1S/C17H15ClN2OS2/c18-11-5-7-13(8-6-11)22-10-12-9-16(21)20-14-3-1-2-4-15(14)23-17(20)19-12/h5-9H,1-4,10H2

InChI Key

ODJYGAVMDXQKRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781527

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.068

Distribution Coefficient, logD

4.068

Water Solubility, LogSw

-4.47

Polar Surface Area

26.103

Acid Dissociation Constant (pKa)

27.84

Base Dissociation Constant (pKb)

-1.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

C679-3472 in Drug Discovery

Included in Screening Libraries

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C679-3472 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C679-3472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-3472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-3472
  • 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 C679-3472 available by request