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

C12H14N2O6S — CID 80516777

IUPAC2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H14N2O6S/c15-10-2-1-8(6-13-10)12(18)14-3-4-21(19,20)7-9(14)5-11(16)17/h1-2,6,9H,3-5,7H2,(H,13,15)(H,16,17)
InChIKeyQBFAYRRDTUMHQW-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.91
Rot. Bonds3

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

2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516777) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516777
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H14N2O6S/c15-10-2-1-8(6-13-10)12(18)14-3-4-21(19,20)7-9(14)5-11(16)17/h1-2,6,9H,3-5,7H2,(H,13,15)(H,16,17)
InChIKeyQBFAYRRDTUMHQW-UHFFFAOYSA-N
XLogP-0.91
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid (CID 80516777) is 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is QBFAYRRDTUMHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-10-2-1-8(6-13-10)12(18)14-3-4-21(19,20)7-9(14)5-11(16)17/h1-2,6,9H,3-5,7H2,(H,13,15)(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 314.32 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).