5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid

C11H12FNO5S — CID 146223511

IUPAC5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCOCCN1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C11H12FNO5S/c1-18-3-2-13-6-7-4-9(12)8(11(14)15)5-10(7)19(13,16)17/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyFMIJLBDJQHMTQD-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.67
Rot. Bonds4

About 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid

5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 146223511) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID146223511
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCOCCN1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C11H12FNO5S/c1-18-3-2-13-6-7-4-9(12)8(11(14)15)5-10(7)19(13,16)17/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyFMIJLBDJQHMTQD-UHFFFAOYSA-N
XLogP0.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid (CID 146223511) is 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid is COCCN1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is FMIJLBDJQHMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-18-3-2-13-6-7-4-9(12)8(11(14)15)5-10(7)19(13,16)17/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146223511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).