C499-0458 Screening compound: 3-(4-chlorophenyl)-8-[4-(methylsulfanyl)phenyl]-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0458 Screening compound: 3-(4-chlorophenyl)-8-[4-(methylsulfanyl)phenyl]-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0458 Screening compound: 3-(4-chlorophenyl)-8-[4-(methylsulfanyl)phenyl]-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 C499-0458
3-(4-chlorophenyl)-8-[4-(methylsulfanyl)phenyl]-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

C499-0458

Molecular Formula

C21H18ClN3OS2 (C21 H18 ClN3 OS2)

Compound Name

3-(4-chlorophenyl)-8-[4-(methylsulfanyl)phenyl]-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

3-(4-chlorophenyl)-8-[4-(methylsulfanyl)phenyl]-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

CSc1ccc(C(CC(N2C3)=O)C(C#N)=C2SCN3c(cc2)ccc2Cl)cc1

InChI

InChI=1S/C21H18ClN3OS2/c1-27-17-8-2-14(3-9-17)18-10-20(26)25-12-24(13-28-21(25)19(18)11-23)16-6-4-15(22)5-7-16/h2-9,18H,10,12-13H2,1H3/t18-/m1/s1

InChI Key

WUAFXVAICISLDN-GOSISDBHSA-N

MDL Number (MFCD)

MFCD10088004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.98

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.418

Distribution Coefficient, logD

5.418

Water Solubility, LogSw

-6.14

Polar Surface Area

37.775

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with C499-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0458
  • 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 C499-0458 available by request