2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid

C11H14N2O4S — CID 116814508

IUPAC2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-3-4-12-10(7-9)8-13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6,8H2,(H,14,15)
InChIKeyZAPPDNQMECMJCS-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.71
Rot. Bonds3

About 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid

2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 116814508) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid
PubChem CID116814508
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-3-4-12-10(7-9)8-13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6,8H2,(H,14,15)
InChIKeyZAPPDNQMECMJCS-UHFFFAOYSA-N
XLogP0.71
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 79255737
2-(pyrrol-1-ylmethyl)pyridine-4-carboxylic acid
CID 114324425
2-[(2-oxo-1,3-diazinan-1-yl)methyl]pyridine-4-carboxylic acid
CID 114324863
2-(2-azaspiro[3.3]heptan-2-ylmethyl)pyridine-4-carboxylic acid
CID 114325420
2-(5-azaspiro[2.3]hexan-5-ylmethyl)pyridine-4-carboxylic acid
CID 114325415
2-[(2-oxoimidazolidin-1-yl)methyl]pyridine-4-carboxylic acid
CID 114324861
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114325153
2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyridine-4-carboxylic acid
CID 114324862
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)pyridine-4-carboxylic acid
CID 113277697
2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
CID 89474862

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid (CID 116814508) is 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN2CCCCS2(=O)=O)c1.
What is the InChIKey of 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid?
The InChIKey is ZAPPDNQMECMJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)9-3-4-12-10(7-9)8-13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6,8H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid?
2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiazinan-2-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 116814508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).