2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C17H24FNO4S — CID 24747384

IUPAC2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C17H24FNO4S/c1-2-3-4-5-6-7-10-19-15(12-17(20)21)14-11-13(18)8-9-16(14)24(19,22)23/h8-9,11,15H,2-7,10,12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyUQRFGJCJFUXEOJ-HNNXBMFYSA-N
MW357.45 g/mol
LogP3.71
Rot. Bonds9

About 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747384) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747384
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Name2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C17H24FNO4S/c1-2-3-4-5-6-7-10-19-15(12-17(20)21)14-11-13(18)8-9-16(14)24(19,22)23/h8-9,11,15H,2-7,10,12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyUQRFGJCJFUXEOJ-HNNXBMFYSA-N
XLogP3.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-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-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747384) is 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is CCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is UQRFGJCJFUXEOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-2-3-4-5-6-7-10-19-15(12-17(20)21)14-11-13(18)8-9-16(14)24(19,22)23/h8-9,11,15H,2-7,10,12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 357.45 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).