3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid

C13H16FNO4S — CID 102887157

IUPAC3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESCC1CS(=O)(=O)CCN1Cc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H16FNO4S/c1-9-8-20(18,19)3-2-15(9)7-10-4-11(13(16)17)6-12(14)5-10/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyAUVJWLFFHZDBDE-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.14
Rot. Bonds3

About 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid

3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid (PubChem CID 102887157) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
PubChem CID102887157
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESCC1CS(=O)(=O)CCN1Cc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H16FNO4S/c1-9-8-20(18,19)3-2-15(9)7-10-4-11(13(16)17)6-12(14)5-10/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyAUVJWLFFHZDBDE-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid with MolForge

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Related Compounds

[3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanamine
CID 102882858
3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597359
2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 102884376
5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 102884412
3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 102884244
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
CID 102883561
[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886415
2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 112751047
N'-hydroxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboximidamide
CID 136868244
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid
CID 102885555
1-(5-fluoro-2-pyridinyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102886440

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid (CID 102887157) is 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid is CC1CS(=O)(=O)CCN1Cc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The InChIKey is AUVJWLFFHZDBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-8-20(18,19)3-2-15(9)7-10-4-11(13(16)17)6-12(14)5-10/h4-6,9H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 102887157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).