8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid

C10H8FNO3S — CID 170786065

IUPAC8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
SMILESO=C1CCSc2cc(F)c(C(=O)O)cc2N1
InChIInChI=1S/C10H8FNO3S/c11-6-4-8-7(3-5(6)10(14)15)12-9(13)1-2-16-8/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeyGOFJIJXFQOTOJX-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.96
Rot. Bonds1

About 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid

8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid (PubChem CID 170786065) has the molecular formula C10H8FNO3S and a molecular weight of 241.24 g/mol. Its IUPAC name is 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
PubChem CID170786065
Molecular FormulaC10H8FNO3S
Molecular Weight241.24 g/mol
Exact Mass241.02
IUPAC Name8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
SMILESO=C1CCSc2cc(F)c(C(=O)O)cc2N1
InChIInChI=1S/C10H8FNO3S/c11-6-4-8-7(3-5(6)10(14)15)12-9(13)1-2-16-8/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeyGOFJIJXFQOTOJX-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid?
The IUPAC name of 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid (CID 170786065) is 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid.
What is the SMILES notation for 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid?
The canonical SMILES for 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid is O=C1CCSc2cc(F)c(C(=O)O)cc2N1.
What is the InChIKey of 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid?
The InChIKey is GOFJIJXFQOTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3S/c11-6-4-8-7(3-5(6)10(14)15)12-9(13)1-2-16-8/h3-4H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid?
8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid is sourced from PubChem (CID 170786065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).