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

C21H18FN3OS2 — CID 4890809

IUPAC3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCSc1ccc(C2CC(=O)N3CN(c4ccc(F)cc4)CSC3=C2C#N)cc1
InChIInChI=1S/C21H18FN3OS2/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
InChIKeyULYHDMZQJNMFIC-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.77
Rot. Bonds3

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

3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4890809) has the molecular formula C21H18FN3OS2 and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4890809
Molecular FormulaC21H18FN3OS2
Molecular Weight411.53 g/mol
Exact Mass411.09
IUPAC Name3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCSc1ccc(C2CC(=O)N3CN(c4ccc(F)cc4)CSC3=C2C#N)cc1
InChIInChI=1S/C21H18FN3OS2/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
InChIKeyULYHDMZQJNMFIC-UHFFFAOYSA-N
XLogP4.77
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4890809) is 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CSc1ccc(C2CC(=O)N3CN(c4ccc(F)cc4)CSC3=C2C#N)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is ULYHDMZQJNMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS2/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.
What are the key properties of 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 411.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4890809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).