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

C12H14FNO4S — CID 146223596

IUPAC2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)(C)N1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C12H14FNO4S/c1-12(2,3)14-6-7-4-9(13)8(11(15)16)5-10(7)19(14,17)18/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyGGNIOXVLRZSHCN-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.83
Rot. Bonds1

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

2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 146223596) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID146223596
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)(C)N1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C12H14FNO4S/c1-12(2,3)14-6-7-4-9(13)8(11(15)16)5-10(7)19(14,17)18/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyGGNIOXVLRZSHCN-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid (CID 146223596) is 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid is CC(C)(C)N1Cc2cc(F)c(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is GGNIOXVLRZSHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-12(2,3)14-6-7-4-9(13)8(11(15)16)5-10(7)19(14,17)18/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid?
2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146223596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).