5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid

C11H11BrFNO3S — CID 82974005

IUPAC5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CC(c2ccc(Br)cc2F)N1
InChIInChI=1S/C11H11BrFNO3S/c12-6-1-2-7(8(13)3-6)9-4-18(17)5-10(14-9)11(15)16/h1-3,9-10,14H,4-5H2,(H,15,16)
InChIKeyLZQNPXPUITXXOD-UHFFFAOYSA-N
MW336.18 g/mol
LogP1.43
Rot. Bonds2

About 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid

5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 82974005) has the molecular formula C11H11BrFNO3S and a molecular weight of 336.18 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID82974005
Molecular FormulaC11H11BrFNO3S
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CC(c2ccc(Br)cc2F)N1
InChIInChI=1S/C11H11BrFNO3S/c12-6-1-2-7(8(13)3-6)9-4-18(17)5-10(14-9)11(15)16/h1-3,9-10,14H,4-5H2,(H,15,16)
InChIKeyLZQNPXPUITXXOD-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid (CID 82974005) is 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)CC(c2ccc(Br)cc2F)N1.
What is the InChIKey of 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is LZQNPXPUITXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3S/c12-6-1-2-7(8(13)3-6)9-4-18(17)5-10(14-9)11(15)16/h1-3,9-10,14H,4-5H2,(H,15,16).
What are the key properties of 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 336.18 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 82974005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).