2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H13FN2O5S — CID 115496507

IUPAC2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1cccc(F)n1
InChIInChI=1S/C12H13FN2O5S/c13-10-3-1-2-9(14-10)12(18)15-4-5-21(19,20)7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyGNWPTXVVZHFOMN-UHFFFAOYSA-N
MW316.31 g/mol
LogP-0.07
Rot. Bonds3

About 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 115496507) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID115496507
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1cccc(F)n1
InChIInChI=1S/C12H13FN2O5S/c13-10-3-1-2-9(14-10)12(18)15-4-5-21(19,20)7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyGNWPTXVVZHFOMN-UHFFFAOYSA-N
XLogP-0.07
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518587
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516777
2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107517193
(6-fluoro-2-pyridinyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115497671
2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518485
(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone
CID 113342783
2-[4-(5-hydroxypyridine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517291
(6-fluoro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 109389072
(6-fluoro-2-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 113323326
2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517292

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 115496507) is 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1cccc(F)n1.
What is the InChIKey of 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is GNWPTXVVZHFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c13-10-3-1-2-9(14-10)12(18)15-4-5-21(19,20)7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 316.31 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 115496507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).