C679-3888 Screening compound: 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

C679-3888 Screening compound: 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
C679-3888 Screening compound: 2-[(4-chloro-3,5-dimethylphenoxy)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 C679-3888
2-[(4-chloro-3,5-dimethylphenoxy)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

C679-3888

Molecular Formula

C19H19ClN2O2S (C19 H19 ClN2 O2 S)

Compound Name

2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

IUPAC name

11-[(4-chloro-35-dimethylphenoxy)methyl]-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-13-one

SMILES

Cc1cc(OCC(N=C2SC(CCCC3)=C3N22)=CC2=O)cc(C)c1Cl

InChI

InChI=1S/C19H19ClN2O2S/c1-11-7-14(8-12(2)18(11)20)24-10-13-9-17(23)22-15-5-3-4-6-16(15)25-19(22)21-13/h7-9H,3-6,10H2,1-2H3

InChI Key

WECLQHKNCLHODG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781610

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.89

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.456

Distribution Coefficient, logD

4.456

Water Solubility, LogSw

-4.73

Polar Surface Area

33.602

Acid Dissociation Constant (pKa)

27.84

Base Dissociation Constant (pKb)

-1.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

C679-3888 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 C679-3888 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-3888?
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What is the minimum amount of C679-3888 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-3888
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-3888
  • 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 C679-3888 available by request