1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one

C17H14N2O3S — CID 53493229

IUPAC1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one
SMILESO=C1CS(=O)(=O)CCN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C17H14N2O3S/c20-17-13-23(21,22)11-10-19(17)16-9-8-15(12-18-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2
InChIKeyCEGIJZFEIDUTNC-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.24
Rot. Bonds1

About 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one

1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one (PubChem CID 53493229) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one.

Molecular Properties

Compound Name1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one
PubChem CID53493229
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one
SMILESO=C1CS(=O)(=O)CCN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C17H14N2O3S/c20-17-13-23(21,22)11-10-19(17)16-9-8-15(12-18-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2
InChIKeyCEGIJZFEIDUTNC-UHFFFAOYSA-N
XLogP1.24
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-N-(2-oxo-2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)benzenesulfonamide
CID 2953239
Arylsulfonylpiperazine, 6
CID 44237014
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(2-pyridinyl)-
CID 486675
4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(4-methyl-2-pyridinyl)-
CID 486681
1-{[(4-Methylphenyl)thio]acetyl}-4-(2-pyridinyl)piperazine
CID 974706
1-Methyl-4-[[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]thio]-2-quinolinone
CID 3236276
1-{[(2-Chlorobenzyl)thio]acetyl}-4-pyridin-2-ylpiperazine
CID 3238035
2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-pyridin-2-ylacetamide
CID 3242521
1-ethyl-4-{[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thio}quinolin-2(1H)-one
CID 3245726
2-(2-Methylphenyl)sulfanyl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
CID 4878854
2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(5-methylpyridin-2-yl)acetamide
CID 16187882
N-(4-methyl-2-pyridinyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 47070356

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one?
The IUPAC name of 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one (CID 53493229) is 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one.
What is the SMILES notation for 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one?
The canonical SMILES for 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one is O=C1CS(=O)(=O)CCN1c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one?
The InChIKey is CEGIJZFEIDUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-17-13-23(21,22)11-10-19(17)16-9-8-15(12-18-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2.
What are the key properties of 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one?
1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one has a molecular weight of 326.38 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[5-(2-phenylethynyl)-2-pyridinyl]-1,4-thiazinan-3-one is sourced from PubChem (CID 53493229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).