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

C11H12FNO4S — CID 146223512

IUPAC5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)N1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C11H12FNO4S/c1-6(2)13-5-7-3-9(12)8(11(14)15)4-10(7)18(13,16)17/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyJVLBGCHALPDREQ-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.44
Rot. Bonds2

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

5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 146223512) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID146223512
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)N1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C11H12FNO4S/c1-6(2)13-5-7-3-9(12)8(11(14)15)4-10(7)18(13,16)17/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyJVLBGCHALPDREQ-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid (CID 146223512) is 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid is CC(C)N1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is JVLBGCHALPDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-6(2)13-5-7-3-9(12)8(11(14)15)4-10(7)18(13,16)17/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146223512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).