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

C12H15NO2S — CID 116998953

IUPAC3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)SCCN2)C(=O)O
InChIInChI=1S/C12H15NO2S/c1-8(12(14)15)6-9-2-3-10-11(7-9)16-5-4-13-10/h2-3,7-8,13H,4-6H2,1H3,(H,14,15)
InChIKeyRTWOHLASVRKESX-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.47
Rot. Bonds3

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

3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid (PubChem CID 116998953) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid
PubChem CID116998953
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)SCCN2)C(=O)O
InChIInChI=1S/C12H15NO2S/c1-8(12(14)15)6-9-2-3-10-11(7-9)16-5-4-13-10/h2-3,7-8,13H,4-6H2,1H3,(H,14,15)
InChIKeyRTWOHLASVRKESX-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
CID 116998950
2-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)butan-1-ol
CID 116999090
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropyl]-N-methylmethanamine
CID 116999077
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
3-(2,2-dimethyl-1,3-dihydroinden-5-yl)-2-methylpropanoic acid
CID 132513681

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid (CID 116998953) is 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid is CC(Cc1ccc2c(c1)SCCN2)C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid?
The InChIKey is RTWOHLASVRKESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8(12(14)15)6-9-2-3-10-11(7-9)16-5-4-13-10/h2-3,7-8,13H,4-6H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid?
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116998953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).