2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid

C11H13NO2S — CID 84624392

IUPAC2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
SMILESCc1cccc2c1NC(CC(=O)O)CS2
InChIInChI=1S/C11H13NO2S/c1-7-3-2-4-9-11(7)12-8(6-15-9)5-10(13)14/h2-4,8,12H,5-6H2,1H3,(H,13,14)
InChIKeyBEYXCKFTBCLHDE-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.36
Rot. Bonds2

About 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid

2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 84624392) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
PubChem CID84624392
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
SMILESCc1cccc2c1NC(CC(=O)O)CS2
InChIInChI=1S/C11H13NO2S/c1-7-3-2-4-9-11(7)12-8(6-15-9)5-10(13)14/h2-4,8,12H,5-6H2,1H3,(H,13,14)
InChIKeyBEYXCKFTBCLHDE-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid (CID 84624392) is 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid is Cc1cccc2c1NC(CC(=O)O)CS2.
What is the InChIKey of 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is BEYXCKFTBCLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-3-2-4-9-11(7)12-8(6-15-9)5-10(13)14/h2-4,8,12H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 223.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84624392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).