2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

C9H6FNO3S — CID 167846140

IUPAC2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2c(F)cccc21
InChIInChI=1S/C9H6FNO3S/c10-5-2-1-3-6-8(5)15-9(14)11(6)4-7(12)13/h1-3H,4H2,(H,12,13)
InChIKeyHRTWYICZKVZEFD-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.29
Rot. Bonds2

About 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid (PubChem CID 167846140) has the molecular formula C9H6FNO3S and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
PubChem CID167846140
Molecular FormulaC9H6FNO3S
Molecular Weight227.22 g/mol
Exact Mass227.01
IUPAC Name2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2c(F)cccc21
InChIInChI=1S/C9H6FNO3S/c10-5-2-1-3-6-8(5)15-9(14)11(6)4-7(12)13/h1-3H,4H2,(H,12,13)
InChIKeyHRTWYICZKVZEFD-UHFFFAOYSA-N
XLogP1.29
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid (CID 167846140) is 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid is O=C(O)Cn1c(=O)sc2c(F)cccc21.
What is the InChIKey of 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The InChIKey is HRTWYICZKVZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3S/c10-5-2-1-3-6-8(5)15-9(14)11(6)4-7(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid has a molecular weight of 227.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 167846140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).