7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid

C9H8FNO2S — CID 84621775

IUPAC7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
SMILESO=C(O)C1CNc2ccc(F)cc2S1
InChIInChI=1S/C9H8FNO2S/c10-5-1-2-6-7(3-5)14-8(4-11-6)9(12)13/h1-3,8,11H,4H2,(H,12,13)
InChIKeyOBUYMUIJPQHBNC-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.80
Rot. Bonds1

About 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid

7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84621775) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
PubChem CID84621775
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid
SMILESO=C(O)C1CNc2ccc(F)cc2S1
InChIInChI=1S/C9H8FNO2S/c10-5-1-2-6-7(3-5)14-8(4-11-6)9(12)13/h1-3,8,11H,4H2,(H,12,13)
InChIKeyOBUYMUIJPQHBNC-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid (CID 84621775) is 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid is O=C(O)C1CNc2ccc(F)cc2S1.
What is the InChIKey of 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is OBUYMUIJPQHBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c10-5-1-2-6-7(3-5)14-8(4-11-6)9(12)13/h1-3,8,11H,4H2,(H,12,13).
What are the key properties of 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid?
7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84621775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).