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

C12H14FNO2S — CID 147988650

IUPAC2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)(C)N1Cc2cc(F)c(C(=O)O)cc2S1
InChIInChI=1S/C12H14FNO2S/c1-12(2,3)14-6-7-4-9(13)8(11(15)16)5-10(7)17-14/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyIUPVMGXPUNMVHZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.15
Rot. Bonds1

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

2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 147988650) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID147988650
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)(C)N1Cc2cc(F)c(C(=O)O)cc2S1
InChIInChI=1S/C12H14FNO2S/c1-12(2,3)14-6-7-4-9(13)8(11(15)16)5-10(7)17-14/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyIUPVMGXPUNMVHZ-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid (CID 147988650) is 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid is CC(C)(C)N1Cc2cc(F)c(C(=O)O)cc2S1.
What is the InChIKey of 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is IUPVMGXPUNMVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-12(2,3)14-6-7-4-9(13)8(11(15)16)5-10(7)17-14/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid?
2-tert-butyl-5-fluoro-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 3.15, 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-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 147988650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).