5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid

C10H12N2O4S — CID 116814447

IUPAC5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C10H12N2O4S/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-17(12,15)16/h5-7H,1-4H2,(H,13,14)
InChIKeyUXWLDAPMXTUGOR-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.71
Rot. Bonds2

About 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid

5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid (PubChem CID 116814447) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid
PubChem CID116814447
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C10H12N2O4S/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-17(12,15)16/h5-7H,1-4H2,(H,13,14)
InChIKeyUXWLDAPMXTUGOR-UHFFFAOYSA-N
XLogP0.71
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid (CID 116814447) is 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid is O=C(O)c1cncc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid?
The InChIKey is UXWLDAPMXTUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-17(12,15)16/h5-7H,1-4H2,(H,13,14).
What are the key properties of 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid?
5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 116814447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).