5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid

C11H12FNO3S — CID 54977065

IUPAC5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C11H12FNO3S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-17(16)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyLFKFDCHRAURWHV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.09
Rot. Bonds2

About 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid

5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid (PubChem CID 54977065) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
PubChem CID54977065
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C11H12FNO3S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-17(16)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyLFKFDCHRAURWHV-UHFFFAOYSA-N
XLogP1.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic 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 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid (CID 54977065) is 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid is O=C(O)c1cc(F)ccc1N1CCS(=O)CC1.
What is the InChIKey of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The InChIKey is LFKFDCHRAURWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-17(16)6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzoic acid is sourced from PubChem (CID 54977065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).