2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid

C11H13NO2S — CID 116998950

IUPAC2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)SCCN2
InChIInChI=1S/C11H13NO2S/c1-7(11(13)14)8-2-3-9-10(6-8)15-5-4-12-9/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)
InChIKeyPJSPCTQVDQYEAW-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.39
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid

2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid (PubChem CID 116998950) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
PubChem CID116998950
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)SCCN2
InChIInChI=1S/C11H13NO2S/c1-7(11(13)14)8-2-3-9-10(6-8)15-5-4-12-9/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)
InChIKeyPJSPCTQVDQYEAW-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid (CID 116998950) is 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)SCCN2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid?
The InChIKey is PJSPCTQVDQYEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7(11(13)14)8-2-3-9-10(6-8)15-5-4-12-9/h2-3,6-7,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid?
2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid has a molecular weight of 223.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid is sourced from PubChem (CID 116998950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).