8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C20H14Cl2FN3OS — CID 20858039

IUPAC8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2FN3OS/c21-16-2-1-3-17(22)19(16)14-8-18(27)26-10-25(11-28-20(26)15(14)9-24)13-6-4-12(23)5-7-13/h1-7,14H,8,10-11H2
InChIKeyYKEPBSYDUTVZIY-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.35
Rot. Bonds2

About 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20858039) has the molecular formula C20H14Cl2FN3OS and a molecular weight of 434.32 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20858039
Molecular FormulaC20H14Cl2FN3OS
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2FN3OS/c21-16-2-1-3-17(22)19(16)14-8-18(27)26-10-25(11-28-20(26)15(14)9-24)13-6-4-12(23)5-7-13/h1-7,14H,8,10-11H2
InChIKeyYKEPBSYDUTVZIY-UHFFFAOYSA-N
XLogP5.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20858039) is 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1c(Cl)cccc1Cl.
What is the InChIKey of 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is YKEPBSYDUTVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3OS/c21-16-2-1-3-17(22)19(16)14-8-18(27)26-10-25(11-28-20(26)15(14)9-24)13-6-4-12(23)5-7-13/h1-7,14H,8,10-11H2.
What are the key properties of 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 434.32 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20858039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).