1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid

C12H13F3N2O4S — CID 166258405

IUPAC1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)10-3-1-2-8(16-10)6-17-4-5-22(20,21)7-9(17)11(18)19/h1-3,9H,4-7H2,(H,18,19)
InChIKeyZOXZABAGCHAASM-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.78
Rot. Bonds3

About 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid

1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid (PubChem CID 166258405) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid
PubChem CID166258405
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)10-3-1-2-8(16-10)6-17-4-5-22(20,21)7-9(17)11(18)19/h1-3,9H,4-7H2,(H,18,19)
InChIKeyZOXZABAGCHAASM-UHFFFAOYSA-N
XLogP0.78
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid (CID 166258405) is 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCN1Cc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid?
The InChIKey is ZOXZABAGCHAASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)10-3-1-2-8(16-10)6-17-4-5-22(20,21)7-9(17)11(18)19/h1-3,9H,4-7H2,(H,18,19).
What are the key properties of 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid?
1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 166258405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).