C499-0543 Screening compound: 3-(3-chloro-2-methylphenyl)-8-(2-chloro-6-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0543 Screening compound: 3-(3-chloro-2-methylphenyl)-8-(2-chloro-6-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0543 Screening compound: 3-(3-chloro-2-methylphenyl)-8-(2-chloro-6-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C499-0543
3-(3-chloro-2-methylphenyl)-8-(2-chloro-6-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

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

C499-0543

Molecular Formula

C21H16Cl2FN3OS (C21 H16 Cl2 FN3 OS)

Compound Name

3-(3-chloro-2-methylphenyl)-8-(2-chloro-6-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

3-(3-chloro-2-methylphenyl)-8-(2-chloro-6-fluorophenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

Cc(c(Cl)ccc1)c1N(CN1C(CC2c(c(F)ccc3)c3Cl)=O)CSC1=C2C#N

InChI

InChI=1S/C21H16Cl2FN3OS/c1-12-15(22)4-3-7-18(12)26-10-27-19(28)8-13(14(9-25)21(27)29-11-26)20-16(23)5-2-6-17(20)24/h2-7,13H,8,10-11H2,1H3/t13-/m1/s1

InChI Key

OMVKWOIURFNGBG-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD10087983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.457

Distribution Coefficient, logD

5.457

Water Solubility, LogSw

-5.85

Polar Surface Area

37.474

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-1.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

C499-0543 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 C499-0543 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C499-0543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0543
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0543
  • 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 C499-0543 available by request