5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid

C9H8FNO4S — CID 146223522

IUPAC5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCN1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C9H8FNO4S/c1-11-4-5-2-7(10)6(9(12)13)3-8(5)16(11,14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyAHHUTOXMUZBVCX-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.66
Rot. Bonds1

About 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid

5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 146223522) has the molecular formula C9H8FNO4S and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID146223522
Molecular FormulaC9H8FNO4S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCN1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C9H8FNO4S/c1-11-4-5-2-7(10)6(9(12)13)3-8(5)16(11,14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyAHHUTOXMUZBVCX-UHFFFAOYSA-N
XLogP0.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid (CID 146223522) is 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid is CN1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is AHHUTOXMUZBVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4S/c1-11-4-5-2-7(10)6(9(12)13)3-8(5)16(11,14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146223522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).