2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid

C11H12FNO2S — CID 84630006

IUPAC2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCN1c2ccc(F)cc2SCC1CC(=O)O
InChIInChI=1S/C11H12FNO2S/c1-13-8(5-11(14)15)6-16-10-4-7(12)2-3-9(10)13/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyHMQXUOXAGFXTAO-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.21
Rot. Bonds2

About 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid

2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 84630006) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
PubChem CID84630006
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCN1c2ccc(F)cc2SCC1CC(=O)O
InChIInChI=1S/C11H12FNO2S/c1-13-8(5-11(14)15)6-16-10-4-7(12)2-3-9(10)13/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyHMQXUOXAGFXTAO-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (CID 84630006) is 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is CN1c2ccc(F)cc2SCC1CC(=O)O.
What is the InChIKey of 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is HMQXUOXAGFXTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-13-8(5-11(14)15)6-16-10-4-7(12)2-3-9(10)13/h2-4,8H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 241.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84630006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).