2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid

C12H11F2NO3S — CID 107470187

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCOCC(F)F)sc2c1
InChIInChI=1S/C12H11F2NO3S/c13-10(14)6-18-4-3-11-15-8-2-1-7(12(16)17)5-9(8)19-11/h1-2,5,10H,3-4,6H2,(H,16,17)
InChIKeyXLZPMUUBDWTXGI-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid

2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470187) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470187
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCOCC(F)F)sc2c1
InChIInChI=1S/C12H11F2NO3S/c13-10(14)6-18-4-3-11-15-8-2-1-7(12(16)17)5-9(8)19-11/h1-2,5,10H,3-4,6H2,(H,16,17)
InChIKeyXLZPMUUBDWTXGI-UHFFFAOYSA-N
XLogP2.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid (CID 107470187) is 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(CCOCC(F)F)sc2c1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XLZPMUUBDWTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-10(14)6-18-4-3-11-15-8-2-1-7(12(16)17)5-9(8)19-11/h1-2,5,10H,3-4,6H2,(H,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).